CID 736498

4-(thiophen-2-yl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

208
Patents

204.0245 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.031776 142.3
[M+Na]+ 227.013718 151.2
[M-H]- 203.017224 148.7
[M+NH4]+ 222.058323 163.0
[M+K]+ 242.987658 147.5
[M+H-H2O]+ 187.021760 136.8
[M+HCOO]- 249.022701 161.6
[M+CH3COO]- 263.038351 179.3
[M+Na-2H]- 224.999166 144.1
[M]+ 204.02395142 143.7
[M]- 204.02504858 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