CID 17367

1,4-diisocyanatocyclohexane

Structural Information

Molecular Formula
C8H10N2O2
SMILES
C1CC(CCC1N=C=O)N=C=O
InChI
InChI=1S/C8H10N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h7-8H,1-4H2
InChIKey
CDMDQYCEEKCBGR-UHFFFAOYSA-N
Compound name
1,4-diisocyanatocyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

74691
Patents

166.07423 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.081506 131.9
[M+Na]+ 189.063448 137.9
[M-H]- 165.066954 137.7
[M+NH4]+ 184.108053 153.0
[M+K]+ 205.037388 137.3
[M+H-H2O]+ 149.071490 125.4
[M+HCOO]- 211.072431 158.7
[M+CH3COO]- 225.088081 184.7
[M+Na-2H]- 187.048896 138.7
[M]+ 166.07368142 129.7
[M]- 166.07477858 129.7
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