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]+ 234.021936 148.9
[M+Na]+ 256.003878 157.5
[M-H]- 232.007384 153.9
[M+NH4]+ 251.048483 166.8
[M+K]+ 271.977818 154.1
[M+H-H2O]+ 216.011920 142.4
[M+HCOO]- 278.012861 166.3
[M+CH3COO]- 292.028511 184.0
[M+Na-2H]- 253.989326 149.6
[M]+ 233.01411142 150.9
[M]- 233.01520858 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.