Metabolite nitroxyl

Name
nitroxyl
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
GFQ4MMS07W
CAS number
Not Available
Weight
Average: 31.014
Monoisotopic: 31.005813659
Chemical Formula
HNO
InChI Key
ODUCDPQEXGNKDN-UHFFFAOYSA-N
InChI
InChI=1S/HNO/c1-2/h1H
IUPAC Name
oxidanimine
SMILES
N=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a2f94a07081f2bc936cb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a2f94a07081f2bc936cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fd8ad24301878e573c08
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a2f94a07081f2bc936cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fd8ad24301878e573c08
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-fd8ad24301878e573c08
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-108.65677
predicted
DeepCCS 1.0 (2019)
[M+H]+110.38323
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.238434
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0032439
ChemSpider
920
ChEBI
84879
PDBe Ligand
NO
Wikipedia
Nitroxyl
Predicted Properties
PropertyValueSource
logP-0.26Chemaxon
pKa (Strongest Basic)1.49Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area40.92 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity4.01 m3·mol-1Chemaxon
Polarizability1.98 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon