CID 3057760

Brn 5753449

Structural Information

Molecular Formula

C₁₇H₁₆O₄

SMILES

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

InChI

InChI=1S/C17H16O4/c1-11-6-8-13(9-7-11)16(18)14-4-3-5-15(10-14)21-12(2)17(19)20/h3-10,12H,1-2H3,(H,19,20)

InChIKey

CTNGJZCFVBJWEY-UHFFFAOYSA-N

Compound name

2-[3-(4-methylbenzoyl)phenoxy]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 284.10486 Da
Monoisotopic Mass: 3.6
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]+	285.112136	163.8
[M+Na]+	307.094078	169.9
[M-H]-	283.097584	169.2
[M+NH4]+	302.138683	178.3
[M+K]+	323.068018	167.3
[M+H-H2O]+	267.102120	156.3
[M+HCOO]-	329.103061	183.8
[M+CH3COO]-	343.118711	200.1
[M+Na-2H]-	305.079526	164.8
[M]+	284.10431142	165.3
[M]-	284.10540858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe