CID 4334719

Poly(isophorone diisocyanate)

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

CC1(CC(CC(C1)(C)N=C=O)N=C=O)C

InChI

InChI=1S/C11H16N2O2/c1-10(2)4-9(12-7-14)5-11(3,6-10)13-8-15/h9H,4-6H2,1-3H3

InChIKey

XIIHTVOIRWYVJC-UHFFFAOYSA-N

Compound name

1,5-diisocyanato-1,3,3-trimethylcyclohexane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 256
Patents: 208.12119 Da
Monoisotopic Mass: 4.1
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]+	209.128466	140.8
[M+Na]+	231.110408	148.3
[M-H]-	207.113914	147.2
[M+NH4]+	226.155013	164.7
[M+K]+	247.084348	147.7
[M+H-H2O]+	191.118450	136.1
[M+HCOO]-	253.119391	166.6
[M+CH3COO]-	267.135041	194.3
[M+Na-2H]-	229.095856	148.1
[M]+	208.12064142	140.9
[M]-	208.12173858	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe