CID 4674814

606970-74-5

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

10
Patents

232.01941 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.026686 149.0
[M+Na]+ 255.008628 158.3
[M-H]- 231.012134 155.5
[M+NH4]+ 250.053233 168.7
[M+K]+ 270.982568 154.3
[M+H-H2O]+ 215.016670 143.4
[M+HCOO]- 277.017611 168.3
[M+CH3COO]- 291.033261 184.7
[M+Na-2H]- 252.994076 149.7
[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