CID 53172

1,3-bis(isocyanatomethyl)cyclohexane

Structural Information

Molecular Formula
C10H14N2O2
SMILES
C1CC(CC(C1)CN=C=O)CN=C=O
InChI
InChI=1S/C10H14N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h9-10H,1-6H2
InChIKey
XSCLFFBWRKTMTE-UHFFFAOYSA-N
Compound name
1,3-bis(isocyanatomethyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

24203
Patents

194.10553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.11281 144.3
[M+Na]+ 217.09475 153.4
[M+NH4]+ 212.13935 151.6
[M+K]+ 233.06869 146.7
[M-H]- 193.09825 146.6
[M+Na-2H]- 215.08020 149.0
[M]+ 194.10498 145.7
[M]- 194.10608 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