CID 3035126

64038-57-9

Structural Information

Molecular Formula

C₅H₆N₂O₂S

SMILES

CN1C(=CNC1=S)C(=O)O

InChI

InChI=1S/C5H6N2O2S/c1-7-3(4(8)9)2-6-5(7)10/h2H,1H3,(H,6,10)(H,8,9)

InChIKey

LFWHYTJUOBEPMU-UHFFFAOYSA-N

Compound name

3-methyl-2-sulfanylidene-1H-imidazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8
Patents: 158.015 Da
Monoisotopic Mass: -0.3
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]+	159.02228	132.4
[M+Na]+	181.00422	142.4
[M+NH4]+	176.04882	138.9
[M+K]+	196.97816	138.5
[M-H]-	157.00772	130.7
[M+Na-2H]-	178.98967	134.8
[M]+	158.01445	133.4
[M]-	158.01555	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe