CID 97739

3-(4-methoxyphenyl)-2-phenylpropionic acid

Structural Information

Molecular Formula
C16H16O3
SMILES
COC1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C16H16O3/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)
InChIKey
GIROORGDVPRQFZ-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

103
Patents

256.10995 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 158.3
[M+Na]+ 279.099168 164.1
[M-H]- 255.102674 163.4
[M+NH4]+ 274.143773 174.0
[M+K]+ 295.073108 161.0
[M+H-H2O]+ 239.107210 150.8
[M+HCOO]- 301.108151 179.4
[M+CH3COO]- 315.123801 193.6
[M+Na-2H]- 277.084616 161.7
[M]+ 256.10940142 158.9
[M]- 256.11049858 158.9
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