CID 10823458

5-benzoyl-2-thiophenecarboxylic 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]+ 233.026686 149.9
[M+Na]+ 255.008628 158.0
[M-H]- 231.012134 156.1
[M+NH4]+ 250.053233 169.2
[M+K]+ 270.982568 154.5
[M+H-H2O]+ 215.016670 144.2
[M+HCOO]- 277.017611 168.2
[M+CH3COO]- 291.033261 184.4
[M+Na-2H]- 252.994076 150.2
[M]+ 232.01886142 151.8
[M]- 232.01995858 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