CID 331697

1-methyl-2-(methylsulfinyl)-5-nitro-1h-imidazole

Structural Information

Molecular Formula

C₅H₇N₃O₃S

SMILES

CN1C(=CN=C1S(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C5H7N3O3S/c1-7-4(8(9)10)3-6-5(7)12(2)11/h3H,1-2H3

InChIKey

YBIPBBWDWQXYBD-UHFFFAOYSA-N

Compound name

1-methyl-2-methylsulfinyl-5-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 189.02081 Da
Monoisotopic Mass: -0.9
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]+	190.02809	134.4
[M+Na]+	212.01003	143.9
[M-H]-	188.01353	136.8
[M+NH4]+	207.05463	153.2
[M+K]+	227.98397	138.6
[M+H-H2O]+	172.01807	132.7
[M+HCOO]-	234.01901	153.6
[M+CH3COO]-	248.03466	174.0
[M+Na-2H]-	209.99548	138.2
[M]+	189.02026	135.6
[M]-	189.02136	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe