CID 736494

5-phenyl-2-thiophenecarboxylic acid

Structural Information

Molecular Formula
C11H8O2S
SMILES
C1=CC=C(C=C1)C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey
QGMFBCDNJUZQBZ-UHFFFAOYSA-N
Compound name
5-phenylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

368
Patents

204.0245 Da
Monoisotopic Mass

3.1
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