CID 4674814

3-(5-formylthiophen-2-yl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

232.01941 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02669 149.8
[M+Na]+ 255.00863 162.0
[M+NH4]+ 250.05323 158.1
[M+K]+ 270.98257 155.8
[M-H]- 231.01213 152.6
[M+Na-2H]- 252.99408 156.3
[M]+ 232.01886 152.7
[M]- 232.01996 152.7
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