CID 3035180

34272-64-5

Structural Information

Molecular Formula

C₆H₇NO₂S₂

SMILES

CC1=C(SC(=S)N1)CC(=O)O

InChI

InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)

InChIKey

KYBOCQHDFLVQIB-UHFFFAOYSA-N

Compound name

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 245
Patents: 188.99182 Da
Monoisotopic Mass: 0.7
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]+	189.99910	139.4
[M+Na]+	211.98104	148.6
[M+NH4]+	207.02564	146.8
[M+K]+	227.95498	142.3
[M-H]-	187.98454	138.8
[M+Na-2H]-	209.96649	141.0
[M]+	188.99127	141.1
[M]-	188.99237	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe