CID 3468322

109089-77-2

Structural Information

Molecular Formula

C₁₇H₁₈O₃

SMILES

CC1=CC(=C(C=C1)OC)C(CC(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C17H18O3/c1-12-8-9-16(20-2)15(10-12)14(11-17(18)19)13-6-4-3-5-7-13/h3-10,14H,11H2,1-2H3,(H,18,19)

InChIKey

KSLPLDLDQANKOD-UHFFFAOYSA-N

Compound name

3-(2-methoxy-5-methylphenyl)-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 270.12558 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	271.132856	162.4
[M+Na]+	293.114798	168.6
[M-H]-	269.118304	167.7
[M+NH4]+	288.159403	177.8
[M+K]+	309.088738	165.4
[M+H-H2O]+	253.122840	154.9
[M+HCOO]-	315.123781	183.1
[M+CH3COO]-	329.139431	197.8
[M+Na-2H]-	291.100246	164.5
[M]+	270.12503142	163.8
[M]-	270.12612858	163.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe