CID 10823458

5-benzoylthiophene-2-carboxylic acid

Structural Information

Molecular Formula
C12H8O3S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C12H8O3S/c13-11(8-4-2-1-3-5-8)9-6-7-10(16-9)12(14)15/h1-7H,(H,14,15)
InChIKey
HCJJWNVRPKKEDM-UHFFFAOYSA-N
Compound name
5-benzoylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

232.01941 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02669 149.9
[M+Na]+ 255.00863 158.0
[M-H]- 231.01213 156.1
[M+NH4]+ 250.05323 169.2
[M+K]+ 270.98257 154.5
[M+H-H2O]+ 215.01667 144.2
[M+HCOO]- 277.01761 168.2
[M+CH3COO]- 291.03326 184.4
[M+Na-2H]- 252.99408 150.2
[M]+ 232.01886 151.8
[M]- 232.01996 151.8
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