CID 83393019

2-benzoyl-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H7NO3S
SMILES
C1=CC=C(C=C1)C(=O)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C11H7NO3S/c13-9(7-4-2-1-3-5-7)10-12-8(6-16-10)11(14)15/h1-6H,(H,14,15)
InChIKey
VSEMROMIKAJVFV-UHFFFAOYSA-N
Compound name
2-benzoyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.01466 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02194 148.9
[M+Na]+ 256.00388 157.5
[M-H]- 232.00738 153.9
[M+NH4]+ 251.04848 166.8
[M+K]+ 271.97782 154.1
[M+H-H2O]+ 216.01192 142.4
[M+HCOO]- 278.01286 166.3
[M+CH3COO]- 292.02851 184.0
[M+Na-2H]- 253.98933 149.6
[M]+ 233.01411 150.9
[M]- 233.01521 150.9
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.