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
8
Annotation Hits

89
References

56162
Patents

222.13683 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 145.2
[M+Na]+ 245.12605 152.3
[M-H]- 221.12955 151.4
[M+NH4]+ 240.17065 168.5
[M+K]+ 261.09999 151.4
[M+H-H2O]+ 205.13409 140.4
[M+HCOO]- 267.13503 170.7
[M+CH3COO]- 281.15068 197.3
[M+Na-2H]- 243.11150 152.0
[M]+ 222.13628 145.7
[M]- 222.13738 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe