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

26849
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 141.0
[M+Na]+ 217.09475 146.1
[M-H]- 193.09825 146.4
[M+NH4]+ 212.13935 161.0
[M+K]+ 233.06869 145.0
[M+H-H2O]+ 177.10279 134.1
[M+HCOO]- 239.10373 167.2
[M+CH3COO]- 253.11938 190.9
[M+Na-2H]- 215.08020 146.7
[M]+ 194.10498 139.6
[M]- 194.10608 139.6
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