Metabolite N-nitroso-3-hydroxypyrrolidine

Name
N-nitroso-3-hydroxypyrrolidine
Description
Not Available
Structure
Synonyms
Not Available
UNII
WVQ8FD4H68
CAS number
Not Available
Weight
Average: 116.1185
Monoisotopic: 116.05857751
Chemical Formula
C4H8N2O2
InChI Key
XDZKGLWJXJTZJZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2
IUPAC Name
1-nitrosopyrrolidin-3-ol
SMILES
OC1CCN(C1)N=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-9000000000-c49a27eb98605985822f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9800000000-0c3c8d14de5a7879251c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-cfba69b6319cb036c2cf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kb-9200000000-398a5e1198fdb7806655
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-03df2dc8f77b51f6e387
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-70824abfdf98a1e4398d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-080899414c6850e1d085
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.074297
predicted
DarkChem Lite v0.1.0
[M-H]-122.939285
predicted
DeepCCS 1.0 (2019)
[M+H]+121.438397
predicted
DarkChem Lite v0.1.0
[M+H]+124.95126
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.251597
predicted
DarkChem Lite v0.1.0
[M+Na]+133.21501
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061163
ChemSpider
2299217
ChEBI
179576
Predicted Properties
PropertyValueSource
Water Solubility137.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-0.7Chemaxon
logS0.07ALOGPS
pKa (Strongest Acidic)14.77Chemaxon
pKa (Strongest Basic)3.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.9 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity28.91 m3·mol-1Chemaxon
Polarizability10.91 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon