CID 193473

2-acetylthiazole-4-carboxylic acid

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC(=O)C1=NC(=CS1)C(=O)O
InChI
InChI=1S/C6H5NO3S/c1-3(8)5-7-4(2-11-5)6(9)10/h2H,1H3,(H,9,10)
InChIKey
SQOJCKCNKKLIFE-UHFFFAOYSA-N
Compound name
2-acetyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

73
Patents

170.99901 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.00629 132.6
[M+Na]+ 193.98823 141.8
[M-H]- 169.99173 134.5
[M+NH4]+ 189.03283 153.3
[M+K]+ 209.96217 140.3
[M+H-H2O]+ 153.99627 127.3
[M+HCOO]- 215.99721 149.8
[M+CH3COO]- 230.01286 173.4
[M+Na-2H]- 191.97368 133.2
[M]+ 170.99846 135.1
[M]- 170.99956 135.1
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