CID 74751

Hexadecyl isocyanate

Structural Information

Molecular Formula

C₁₇H₃₃NO

SMILES

CCCCCCCCCCCCCCCCN=C=O

InChI

InChI=1S/C17H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17-19/h2-16H2,1H3

InChIKey

GFLXBRUGMACJLQ-UHFFFAOYSA-N

Compound name

1-isocyanatohexadecane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2220
Patents: 267.25623 Da
Monoisotopic Mass: 8.7
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]+	268.26351	171.9
[M+Na]+	290.24545	180.1
[M+NH4]+	285.29005	178.2
[M+K]+	306.21939	171.0
[M-H]-	266.24895	171.9
[M+Na-2H]-	288.23090	173.8
[M]+	267.25568	172.7
[M]-	267.25678	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe