CID 350245

Undecyl isocyanate

Structural Information

Molecular Formula

C₁₂H₂₃NO

SMILES

CCCCCCCCCCCN=C=O

InChI

InChI=1S/C12H23NO/c1-2-3-4-5-6-7-8-9-10-11-13-12-14/h2-11H2,1H3

InChIKey

JXAYHHMVMJVFPQ-UHFFFAOYSA-N

Compound name

1-isocyanatoundecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 898
Patents: 197.17796 Da
Monoisotopic Mass: 6.0
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]+	198.18524	149.9
[M+Na]+	220.16718	159.2
[M+NH4]+	215.21178	157.1
[M+K]+	236.14112	151.2
[M-H]-	196.17068	150.1
[M+Na-2H]-	218.15263	153.1
[M]+	197.17741	151.0
[M]-	197.17851	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe