CID 3485710

Tetradecyl isocyanate

Structural Information

Molecular Formula

C₁₅H₂₉NO

SMILES

CCCCCCCCCCCCCCN=C=O

InChI

InChI=1S/C15H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17/h2-14H2,1H3

InChIKey

CSMJMAQKBKGDQX-UHFFFAOYSA-N

Compound name

1-isocyanatotetradecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1802
Patents: 239.22491 Da
Monoisotopic Mass: 7.7
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]+	240.232186	163.4
[M+Na]+	262.214128	167.1
[M-H]-	238.217634	163.4
[M+NH4]+	257.258733	181.6
[M+K]+	278.188068	164.6
[M+H-H2O]+	222.222170	156.6
[M+HCOO]-	284.223111	187.4
[M+CH3COO]-	298.238761	201.6
[M+Na-2H]-	260.199576	166.4
[M]+	239.22436142	169.2
[M]-	239.22545858	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe