CID 3035126

2,3-dihydro-3-methyl-2-thioxo-1h-imidazole-4-carboxylic acid

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

3
Annotation Hits: 0
References: 17
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]+	159.022276	129.4
[M+Na]+	181.004218	140.0
[M-H]-	157.007724	128.9
[M+NH4]+	176.048823	149.1
[M+K]+	196.978158	136.6
[M+H-H2O]+	141.012260	124.1
[M+HCOO]-	203.013201	144.9
[M+CH3COO]-	217.028851	168.9
[M+Na-2H]-	178.989666	130.1
[M]+	158.01445142	129.7
[M]-	158.01554858	129.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe