CID 613526

Bis(methylsulfanyl)-1,2-thiazole-4-carboxylic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.97118 141.4
[M+Na]+ 243.95312 151.4
[M-H]- 219.95662 142.5
[M+NH4]+ 238.99772 160.3
[M+K]+ 259.92706 145.9
[M+H-H2O]+ 203.96116 136.6
[M+HCOO]- 265.96210 147.3
[M+CH3COO]- 279.97775 183.4
[M+Na-2H]- 241.93857 139.1
[M]+ 220.96335 144.3
[M]- 220.96445 144.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe