CID 4178496

Cyclododecyl isocyanate

Structural Information

Molecular Formula

C₁₃H₂₃NO

SMILES

C1CCCCCC(CCCCC1)N=C=O

InChI

InChI=1S/C13H23NO/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h13H,1-11H2

InChIKey

GTFYIRDGTIUCAE-UHFFFAOYSA-N

Compound name

isocyanatocyclododecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 137
Patents: 209.17796 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]+	210.18524	148.6
[M+Na]+	232.16718	150.2
[M-H]-	208.17068	149.6
[M+NH4]+	227.21178	164.4
[M+K]+	248.14112	149.6
[M+H-H2O]+	192.17522	144.9
[M+HCOO]-	254.17616	167.9
[M+CH3COO]-	268.19181	183.8
[M+Na-2H]-	230.15263	151.0
[M]+	209.17741	138.4
[M]-	209.17851	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe