CID 49853468

1095824-76-2

Structural Information

Molecular Formula
C6H5NO3S
SMILES
CC(=O)C1=NC=C(S1)C(=O)O
InChI
InChI=1S/C6H5NO3S/c1-3(8)5-7-2-4(11-5)6(9)10/h2H,1H3,(H,9,10)
InChIKey
LIFGFPYQXSGAQL-UHFFFAOYSA-N
Compound name
2-acetyl-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
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

No literature data available for this compound.

Patent stripe

patents stripe