CID 62571

Amyl laurate

Structural Information

Molecular Formula

C₁₇H₃₄O₂

SMILES

CCCCCCCCCCCC(=O)OCCCCC

InChI

InChI=1S/C17H34O2/c1-3-5-7-8-9-10-11-12-13-15-17(18)19-16-14-6-4-2/h3-16H2,1-2H3

InChIKey

PQWBDPUBNMEITD-UHFFFAOYSA-N

Compound name

pentyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 700
Patents: 270.2559 Da
Monoisotopic Mass: 7.1
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]+	271.26318	174.7
[M+Na]+	293.24512	177.5
[M-H]-	269.24862	173.0
[M+NH4]+	288.28972	191.3
[M+K]+	309.21906	175.2
[M+H-H2O]+	253.25316	168.1
[M+HCOO]-	315.25410	194.5
[M+CH3COO]-	329.26975	203.5
[M+Na-2H]-	291.23057	174.6
[M]+	270.25535	181.6
[M]-	270.25645	181.6

Literature stripe

literature stripe

Patent stripe

patents stripe