CID 736862

4-(3-thienyl)benzoic acid

Structural Information

Molecular Formula
C11H8O2S
SMILES
C1=CC(=CC=C1C2=CSC=C2)C(=O)O
InChI
InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
InChIKey
FISAUHGRILVMDP-UHFFFAOYSA-N
Compound name
4-thiophen-3-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

114
Patents

204.0245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03178 142.3
[M+Na]+ 227.01372 151.2
[M-H]- 203.01722 148.7
[M+NH4]+ 222.05832 163.0
[M+K]+ 242.98766 147.5
[M+H-H2O]+ 187.02176 136.8
[M+HCOO]- 249.02270 161.6
[M+CH3COO]- 263.03835 179.3
[M+Na-2H]- 224.99917 144.1
[M]+ 204.02395 143.7
[M]- 204.02505 143.7
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