CID 840113

50602-38-5

Structural Information

Molecular Formula
C6H6N2O3S
SMILES
CC(=O)NC1=NC(=CS1)C(=O)O
InChI
InChI=1S/C6H6N2O3S/c1-3(9)7-6-8-4(2-12-6)5(10)11/h2H,1H3,(H,10,11)(H,7,8,9)
InChIKey
ZKINQVZUSLLCJY-UHFFFAOYSA-N
Compound name
2-acetamido-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

104
Patents

186.00992 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01720 136.8
[M+Na]+ 208.99914 145.1
[M-H]- 185.00264 138.6
[M+NH4]+ 204.04374 156.5
[M+K]+ 224.97308 143.3
[M+H-H2O]+ 169.00718 130.9
[M+HCOO]- 231.00812 154.9
[M+CH3COO]- 245.02377 177.6
[M+Na-2H]- 206.98459 137.9
[M]+ 186.00937 138.4
[M]- 186.01047 138.4
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