CID 2517625

3-phenylthiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

156
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 142.4
[M+Na]+ 227.01372 154.9
[M+NH4]+ 222.05832 151.7
[M+K]+ 242.98766 148.3
[M-H]- 203.01722 145.9
[M+Na-2H]- 224.99917 149.9
[M]+ 204.02395 145.6
[M]- 204.02505 145.6
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