CID 114417

2,4-diisocyanato-1-methylcyclohexane

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1CCC(CC1N=C=O)N=C=O
InChI
InChI=1S/C9H12N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h7-9H,2-4H2,1H3
InChIKey
VZDIRINETBAVAV-UHFFFAOYSA-N
Compound name
2,4-diisocyanato-1-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16909
Patents

180.08987 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 136.1
[M+Na]+ 203.079088 142.6
[M-H]- 179.082594 142.1
[M+NH4]+ 198.123693 157.0
[M+K]+ 219.053028 141.8
[M+H-H2O]+ 163.087130 129.7
[M+HCOO]- 225.088071 162.6
[M+CH3COO]- 239.103721 189.0
[M+Na-2H]- 201.064536 141.6
[M]+ 180.08932142 134.7
[M]- 180.09041858 134.7
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