CID 169132

Isophorone diisocyanate

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₂

SMILES

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

InChI

InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3

InChIKey

NIMLQBUJDJZYEJ-UHFFFAOYSA-N

Compound name

5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 88
References: 129196
Patents: 222.13683 Da
Monoisotopic Mass: 4.5
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]+	223.14411	151.1
[M+Na]+	245.12605	160.5
[M+NH4]+	240.17065	161.0
[M+K]+	261.09999	150.3
[M-H]-	221.12955	153.4
[M+Na-2H]-	243.11150	158.5
[M]+	222.13628	153.0
[M]-	222.13738	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe