CID 108317

Dodecanoic acid, 1-methylpentyl ester

Structural Information

Molecular Formula

C₁₈H₃₆O₂

SMILES

CCCCCCCCCCCC(=O)OC(C)CCCC

InChI

InChI=1S/C18H36O2/c1-4-6-8-9-10-11-12-13-14-16-18(19)20-17(3)15-7-5-2/h17H,4-16H2,1-3H3

InChIKey

HKJSIRGFHAJVGR-UHFFFAOYSA-N

Compound name

hexan-2-yl dodecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 217
Patents: 284.27155 Da
Monoisotopic Mass: 7.5
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]+	285.278826	179.8
[M+Na]+	307.260768	182.0
[M-H]-	283.264274	178.1
[M+NH4]+	302.305373	195.9
[M+K]+	323.234708	179.9
[M+H-H2O]+	267.268810	173.2
[M+HCOO]-	329.269751	198.4
[M+CH3COO]-	343.285401	207.3
[M+Na-2H]-	305.246216	177.9
[M]+	284.27100142	186.5
[M]-	284.27209858	186.5

Literature stripe

literature stripe

Patent stripe

patents stripe