CID 69424

Hexadecanenitrile

Structural Information

Molecular Formula

C₁₆H₃₁N

SMILES

CCCCCCCCCCCCCCCC#N

InChI

InChI=1S/C16H31N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3

InChIKey

WGXGAUQEMYSVJM-UHFFFAOYSA-N

Compound name

hexadecanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1096
Patents: 237.24565 Da
Monoisotopic Mass: 6.9
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]+	238.25293	156.4
[M+Na]+	260.23487	162.0
[M-H]-	236.23837	155.9
[M+NH4]+	255.27947	172.9
[M+K]+	276.20881	159.0
[M+H-H2O]+	220.24291	144.1
[M+HCOO]-	282.24385	174.1
[M+CH3COO]-	296.25950	209.3
[M+Na-2H]-	258.22032	159.1
[M]+	237.24510	156.4
[M]-	237.24620	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe