CID 4420451

Decyl isocyanate

Structural Information

Molecular Formula

C₁₁H₂₁NO

SMILES

CCCCCCCCCCN=C=O

InChI

InChI=1S/C11H21NO/c1-2-3-4-5-6-7-8-9-10-12-11-13/h2-10H2,1H3

InChIKey

XFEWMFDVBLLXFE-UHFFFAOYSA-N

Compound name

1-isocyanatodecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2551
Patents: 183.16231 Da
Monoisotopic Mass: 5.5
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]+	184.16959	145.2
[M+Na]+	206.15153	150.6
[M-H]-	182.15503	146.0
[M+NH4]+	201.19613	165.7
[M+K]+	222.12547	149.2
[M+H-H2O]+	166.15957	139.3
[M+HCOO]-	228.16051	170.6
[M+CH3COO]-	242.17616	189.4
[M+Na-2H]-	204.13698	150.5
[M]+	183.16176	149.5
[M]-	183.16286	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe