CID 4674813

174623-07-5

Structural Information

Molecular Formula
C12H8O3S
SMILES
C1=CC(=CC=C1C2=CC=C(S2)C=O)C(=O)O
InChI
InChI=1S/C12H8O3S/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15)
InChIKey
NRGPPHJDPPKYKN-UHFFFAOYSA-N
Compound name
4-(5-formylthiophen-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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 149.0
[M+Na]+ 255.00863 158.3
[M-H]- 231.01213 155.5
[M+NH4]+ 250.05323 168.7
[M+K]+ 270.98257 154.3
[M+H-H2O]+ 215.01667 143.4
[M+HCOO]- 277.01761 168.3
[M+CH3COO]- 291.03326 184.7
[M+Na-2H]- 252.99408 149.7
[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

literature stripe

Patent stripe

patents stripe