CID 3020091

1,4-diisocyanato-2,3,5,6-tetramethylcyclohexane

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CC1C(C(C(C(C1N=C=O)C)C)N=C=O)C
InChI
InChI=1S/C12H18N2O2/c1-7-8(2)12(14-6-16)10(4)9(3)11(7)13-5-15/h7-12H,1-4H3
InChIKey
QKNMFOYJBHCEGR-UHFFFAOYSA-N
Compound name
1,4-diisocyanato-2,3,5,6-tetramethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

222.13683 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.144106 148.0
[M+Na]+ 245.126048 156.1
[M-H]- 221.129554 154.6
[M+NH4]+ 240.170653 168.1
[M+K]+ 261.099988 154.6
[M+H-H2O]+ 205.134090 142.0
[M+HCOO]- 267.135031 173.4
[M+CH3COO]- 281.150681 201.8
[M+Na-2H]- 243.111496 150.0
[M]+ 222.13628142 148.8
[M]- 222.13737858 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe