CID 12553633

5-acetyl-4-amino-1,2-thiazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H6N2O3S
SMILES
CC(=O)C1=C(C(=NS1)C(=O)O)N
InChI
InChI=1S/C6H6N2O3S/c1-2(9)5-3(7)4(6(10)11)8-12-5/h7H2,1H3,(H,10,11)
InChIKey
RASHSUIIZOFULY-UHFFFAOYSA-N
Compound name
5-acetyl-4-amino-1,2-thiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.00992 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01720 136.5
[M+Na]+ 208.99914 145.4
[M-H]- 185.00264 138.0
[M+NH4]+ 204.04374 156.1
[M+K]+ 224.97308 143.3
[M+H-H2O]+ 169.00718 130.8
[M+HCOO]- 231.00812 153.9
[M+CH3COO]- 245.02377 178.9
[M+Na-2H]- 206.98459 135.9
[M]+ 186.00937 137.5
[M]- 186.01047 137.5
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

No patent data available for this compound.