CID 3063712

Phthalic acid, alpha-ethylbenzyl ester, sodium salt

Structural Information

Molecular Formula

C₁₇H₁₆O₄

SMILES

CCC(C1=CC=CC=C1)OC(=O)C2=CC=CC=C2C(=O)O

InChI

InChI=1S/C17H16O4/c1-2-15(12-8-4-3-5-9-12)21-17(20)14-11-7-6-10-13(14)16(18)19/h3-11,15H,2H2,1H3,(H,18,19)

InChIKey

KMURCPQPSRXBKE-UHFFFAOYSA-N

Compound name

2-(1-phenylpropoxycarbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 284.10486 Da
Monoisotopic Mass: 3.7
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	164.8
[M+Na]+	307.094078	170.1
[M-H]-	283.097584	169.9
[M+NH4]+	302.138683	179.1
[M+K]+	323.068018	167.4
[M+H-H2O]+	267.102120	157.1
[M+HCOO]-	329.103061	184.9
[M+CH3COO]-	343.118711	198.2
[M+Na-2H]-	305.079526	166.5
[M]+	284.10431142	165.8
[M]-	284.10540858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe