CID 33696037

32672-26-7

Structural Information

Molecular Formula
C6H7NO2S2
SMILES
CSC1=NC(=CS1)CC(=O)O
InChI
InChI=1S/C6H7NO2S2/c1-10-6-7-4(3-11-6)2-5(8)9/h3H,2H2,1H3,(H,8,9)
InChIKey
WKMQMTPTZWDBRO-UHFFFAOYSA-N
Compound name
2-(2-methylsulfanyl-1,3-thiazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

188.99182 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99910 136.1
[M+Na]+ 211.98104 145.6
[M-H]- 187.98454 137.6
[M+NH4]+ 207.02564 156.4
[M+K]+ 227.95498 142.2
[M+H-H2O]+ 171.98908 130.9
[M+HCOO]- 233.99002 148.2
[M+CH3COO]- 248.00567 176.3
[M+Na-2H]- 209.96649 135.4
[M]+ 188.99127 139.3
[M]- 188.99237 139.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe