CID 613526

4886-15-1

Structural Information

Molecular Formula

C₆H₇NO₂S₃

SMILES

CSC1=C(C(=NS1)SC)C(=O)O

InChI

InChI=1S/C6H7NO2S3/c1-10-4-3(5(8)9)6(11-2)12-7-4/h1-2H3,(H,8,9)

InChIKey

IQFPLSISGDGBMJ-UHFFFAOYSA-N

Compound name

3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 220.9639 Da
Monoisotopic Mass: 2.2
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]+	221.97118	144.7
[M+Na]+	243.95312	153.5
[M+NH4]+	238.99772	152.7
[M+K]+	259.92706	145.4
[M-H]-	219.95662	145.1
[M+Na-2H]-	241.93857	145.8
[M]+	220.96335	147.2
[M]-	220.96445	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe