CID 562667

Benzeneacetic acid, nonyl ester

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CCCCCCCCCOC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-19-17(18)15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3

InChIKey

QICYMLLAPDCBNZ-UHFFFAOYSA-N

Compound name

nonyl 2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 262.19327 Da
Monoisotopic Mass: 5.9
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]+	263.20055	167.0
[M+Na]+	285.18249	171.0
[M-H]-	261.18599	169.1
[M+NH4]+	280.22709	183.6
[M+K]+	301.15643	168.0
[M+H-H2O]+	245.19053	159.6
[M+HCOO]-	307.19147	188.5
[M+CH3COO]-	321.20712	198.8
[M+Na-2H]-	283.16794	169.5
[M]+	262.19272	171.3
[M]-	262.19382	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe