Metabolite 2-Hydroxychlorpropamide

Name
2-Hydroxychlorpropamide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 292.739
Monoisotopic: 292.028455311
Chemical Formula
C10H13ClN2O4S
InChI Key
QRXRPQPWKRLTQX-UHFFFAOYSA-N
InChI
InChI=1S/C10H13ClN2O4S/c1-2-5-12-10(15)13-18(16,17)9-4-3-7(11)6-8(9)14/h3-4,6,14H,2,5H2,1H3,(H2,12,13,15)
IUPAC Name
N-(4-chloro-2-hydroxybenzenesulfonyl)propane-1-carbamimidic acid
SMILES
CCCN=C(O)NS(=O)(=O)C1=C(O)C=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-000x-9450000000-1a9dcbaec46772bb8ea4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3290000000-1a6ead949168a7eea34b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-eebb3a643f5a7f24a9c7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9520000000-94f5b46cb8eeb220cdc7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-4290000000-a84c5d0706dadf7d1ea2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9840000000-f3e557cc63e02c7794a9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9110000000-577f5f05ef15eee476b1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3390000000-877ac79564e3775a8de2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-aa150c48679e2343dc05
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-4590000000-d5a3400b953a3ac14a97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9840000000-6dd4f55903300cc569ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9230000000-f5f9feed580e1823b8ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8940000000-cf2152eb35127dd5758e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.3483267
predicted
DarkChem Lite v0.1.0
[M-H]-165.3483267
predicted
DarkChem Lite v0.1.0
[M-H]-162.80624
predicted
DeepCCS 1.0 (2019)
[M-H]-162.80624
predicted
DeepCCS 1.0 (2019)
[M+H]+165.8881267
predicted
DarkChem Lite v0.1.0
[M+H]+165.8881267
predicted
DarkChem Lite v0.1.0
[M+H]+165.16425
predicted
DeepCCS 1.0 (2019)
[M+H]+165.16425
predicted
DeepCCS 1.0 (2019)
[M+Na]+165.0356267
predicted
DarkChem Lite v0.1.0
[M+Na]+165.0356267
predicted
DarkChem Lite v0.1.0
[M+Na]+171.2574
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.2574
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014024
ChemSpider
30776728
ChEBI
143296
ZINC
ZINC000095617665
Predicted Properties
PropertyValueSource
Water Solubility0.292 mg/mLALOGPS
logP1.78ALOGPS
logP2.46Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)1.69Chemaxon
pKa (Strongest Basic)-0.67Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.99 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.94 m3·mol-1Chemaxon
Polarizability27.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon