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: 8
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]+	160.017526	127.0
[M+Na]+	181.999468	137.3
[M-H]-	158.002974	129.5
[M+NH4]+	177.044073	147.2
[M+K]+	197.973408	131.9
[M+H-H2O]+	142.007510	125.5
[M+HCOO]-	204.008451	147.2
[M+CH3COO]-	218.024101	169.2
[M+Na-2H]-	179.984916	132.1
[M]+	159.00970142	127.9
[M]-	159.01079858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe