CID 69524474

2-(5-phenylthiophen-2-yl)propanoic acid

Structural Information

Molecular Formula
C13H12O2S
SMILES
CC(C1=CC=C(S1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H12O2S/c1-9(13(14)15)11-7-8-12(16-11)10-5-3-2-4-6-10/h2-9H,1H3,(H,14,15)
InChIKey
WJULRKXZMLSTRG-UHFFFAOYSA-N
Compound name
2-(5-phenylthiophen-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

232.0558 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.063076 151.7
[M+Na]+ 255.045018 159.3
[M-H]- 231.048524 157.7
[M+NH4]+ 250.089623 171.1
[M+K]+ 271.018958 155.6
[M+H-H2O]+ 215.053060 145.9
[M+HCOO]- 277.054001 169.2
[M+CH3COO]- 291.069651 186.2
[M+Na-2H]- 253.030466 151.3
[M]+ 232.05525142 153.2
[M]- 232.05634858 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe