CID 90471467

31637-00-0

Structural Information

Molecular Formula

C₁₇H₂₆O₂

SMILES

CCCCCCCCC(C)OC(=O)C1=CC=CC=C1

InChI

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

InChIKey

WPQGCBLKSNYZOU-UHFFFAOYSA-N

Compound name

decan-2-yl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 262.19327 Da
Monoisotopic Mass: 6.8
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	167.4
[M+Na]+	285.18249	171.2
[M-H]-	261.18599	169.6
[M+NH4]+	280.22709	183.9
[M+K]+	301.15643	168.7
[M+H-H2O]+	245.19053	160.2
[M+HCOO]-	307.19147	187.9
[M+CH3COO]-	321.20712	199.6
[M+Na-2H]-	283.16794	168.7
[M]+	262.19272	171.0
[M]-	262.19382	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe