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]+ 233.06308 151.7
[M+Na]+ 255.04502 159.3
[M-H]- 231.04852 157.7
[M+NH4]+ 250.08962 171.1
[M+K]+ 271.01896 155.6
[M+H-H2O]+ 215.05306 145.9
[M+HCOO]- 277.05400 169.2
[M+CH3COO]- 291.06965 186.2
[M+Na-2H]- 253.03047 151.3
[M]+ 232.05525 153.2
[M]- 232.05635 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