CID 58688333

635283-90-8

Structural Information

Molecular Formula

C₅H₅NO₂S₂

SMILES

CSC1=NC=C(S1)C(=O)O

InChI

InChI=1S/C5H5NO2S2/c1-9-5-6-2-3(10-5)4(7)8/h2H,1H3,(H,7,8)

InChIKey

BWCOHLFKFURXKL-UHFFFAOYSA-N

Compound name

2-methylsulfanyl-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 174.97617 Da
Monoisotopic Mass: 1.7
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]+	175.983446	131.8
[M+Na]+	197.965388	141.8
[M-H]-	173.968894	133.6
[M+NH4]+	193.009993	152.7
[M+K]+	213.939328	138.6
[M+H-H2O]+	157.973430	126.9
[M+HCOO]-	219.974371	144.2
[M+CH3COO]-	233.990021	173.4
[M+Na-2H]-	195.950836	131.6
[M]+	174.97562142	134.7
[M]-	174.97671858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe