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: 12050
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	181.2
[M+Na]+	318.27672	183.2
[M-H]-	294.28022	180.5
[M+NH4]+	313.32132	197.2
[M+K]+	334.25066	179.7
[M+H-H2O]+	278.28476	173.7
[M+HCOO]-	340.28570	203.9
[M+CH3COO]-	354.30135	213.6
[M+Na-2H]-	316.26217	182.2
[M]+	295.28695	188.6
[M]-	295.28805	188.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.