Metabolite N-mononitrosopiperazine

Name
N-mononitrosopiperazine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 114.1457
Monoisotopic: 114.079312952
Chemical Formula
C5H10N2O
InChI Key
GYOBZYGGVLLHBK-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O/c8-7-5-1-3-6-4-2-5/h5-6H,1-4H2
IUPAC Name
4-nitrosopiperidine
SMILES
O=NC1CCNCC1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9000000000-3b6cc7ea1a16490f7d0a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-015a-9800000000-c4a3b5b3d07c0bdb01e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9300000000-5f1bb13ae5dff0f966b8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9000000000-59af6090bebf36b5f97f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9300000000-24a48d36bf63dee7004e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-a5d776cfe4095f11a10a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-1c439c46417d0155f649
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-116.7608339
predicted
DarkChem Lite v0.1.0
[M-H]-125.72507
predicted
DeepCCS 1.0 (2019)
[M+H]+117.5214339
predicted
DarkChem Lite v0.1.0
[M+H]+127.79069
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.0078339
predicted
DarkChem Lite v0.1.0
[M+Na]+135.87276
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061162
ChemSpider
30778640
ZINC
ZINC000014658068
Predicted Properties
PropertyValueSource
Water Solubility28.6 mg/mLALOGPS
logP0.13ALOGPS
logP-0.4Chemaxon
logS-0.6ALOGPS
pKa (Strongest Acidic)17.05Chemaxon
pKa (Strongest Basic)10.11Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity30 m3·mol-1Chemaxon
Polarizability11.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon