CID 95824

6339-54-4

Structural Information

Molecular Formula

C₄H₅N₃O₂S

SMILES

CN1C=NC(=C1S)[N+](=O)[O-]

InChI

InChI=1S/C4H5N3O2S/c1-6-2-5-3(4(6)10)7(8)9/h2,10H,1H3

InChIKey

DPGGDVPPQMXEOF-UHFFFAOYSA-N

Compound name

3-methyl-5-nitroimidazole-4-thiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 7
Patents: 159.01025 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	160.01753	127.6
[M+Na]+	181.99947	139.6
[M+NH4]+	177.04407	135.6
[M+K]+	197.97341	137.3
[M-H]-	158.00297	129.2
[M+Na-2H]-	179.98492	132.1
[M]+	159.00970	129.9
[M]-	159.01080	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe