CID 66988

Octadecyl isocyanate

Structural Information

Molecular Formula

C₁₉H₃₇NO

SMILES

CCCCCCCCCCCCCCCCCCN=C=O

InChI

InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3

InChIKey

QWDQYHPOSSHSAW-UHFFFAOYSA-N

Compound name

1-isocyanatooctadecane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 10306
Patents: 295.2875 Da
Monoisotopic Mass: 9.8
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]+	296.29478	180.6
[M+Na]+	318.27672	188.5
[M+NH4]+	313.32132	186.6
[M+K]+	334.25066	178.8
[M-H]-	294.28022	180.5
[M+Na-2H]-	316.26217	182.0
[M]+	295.28695	181.4
[M]-	295.28805	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe