CID 21938504

57668-34-5

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)CCC(=O)O

InChI

InChI=1S/C16H16O3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2,(H,17,18)

InChIKey

HVXOYUOKPLHWNU-UHFFFAOYSA-N

Compound name

3-(3-phenylmethoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 256.10995 Da
Monoisotopic Mass: 3.1
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]+	257.11723	158.3
[M+Na]+	279.09917	164.3
[M-H]-	255.10267	163.3
[M+NH4]+	274.14377	174.0
[M+K]+	295.07311	160.6
[M+H-H2O]+	239.10721	150.6
[M+HCOO]-	301.10815	180.3
[M+CH3COO]-	315.12380	192.7
[M+Na-2H]-	277.08462	162.8
[M]+	256.10940	159.5
[M]-	256.11050	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe