CID 82616662

1502468-19-0

Structural Information

Molecular Formula
C10H7NO3S
SMILES
C1=CC(=CC=C1C2=CC(=O)NS2)C(=O)O
InChI
InChI=1S/C10H7NO3S/c12-9-5-8(15-11-9)6-1-3-7(4-2-6)10(13)14/h1-5H,(H,11,12)(H,13,14)
InChIKey
APICOYKTGXZQLM-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-thiazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.01466 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.02194 144.6
[M+Na]+ 244.00388 154.3
[M-H]- 220.00738 148.5
[M+NH4]+ 239.04848 162.6
[M+K]+ 259.97782 149.7
[M+H-H2O]+ 204.01192 138.7
[M+HCOO]- 266.01286 161.7
[M+CH3COO]- 280.02851 179.0
[M+Na-2H]- 241.98933 145.7
[M]+ 221.01411 145.3
[M]- 221.01521 145.3
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.