CID 85756565

Methyl 15-cyanopentadecanoate

Structural Information

Molecular Formula

C₁₇H₃₁NO₂

SMILES

COC(=O)CCCCCCCCCCCCCCC#N

InChI

InChI=1S/C17H31NO2/c1-20-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18/h2-15H2,1H3

InChIKey

NWDLYWNGKGFCQE-UHFFFAOYSA-N

Compound name

methyl 15-cyanopentadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.23547 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]+	282.24275	169.5
[M+Na]+	304.22469	177.3
[M+NH4]+	299.26929	172.0
[M+K]+	320.19863	167.1
[M-H]-	280.22819	161.1
[M+Na-2H]-	302.21014	168.4
[M]+	281.23492	167.1
[M]-	281.23602	167.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.