CID 86171484

Methyl 16-cyanohexadecanoate

Structural Information

Molecular Formula

C₁₈H₃₃NO₂

SMILES

COC(=O)CCCCCCCCCCCCCCCC#N

InChI

InChI=1S/C18H33NO2/c1-21-18(20)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19/h2-16H2,1H3

InChIKey

BOGBHASNNSOTPN-UHFFFAOYSA-N

Compound name

methyl 16-cyanohexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 295.25113 Da
Monoisotopic Mass: 6.4
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]+	296.25841	173.5
[M+Na]+	318.24035	181.1
[M+NH4]+	313.28495	175.7
[M+K]+	334.21429	170.7
[M-H]-	294.24385	165.0
[M+Na-2H]-	316.22580	172.1
[M]+	295.25058	171.0
[M]-	295.25168	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe