CID 26165

1-chloro-4-isocyanatocyclohexane

Structural Information

Molecular Formula
C7H10ClNO
SMILES
C1CC(CCC1N=C=O)Cl
InChI
InChI=1S/C7H10ClNO/c8-6-1-3-7(4-2-6)9-5-10/h6-7H,1-4H2
InChIKey
ZUQBWPZNPMMWQK-UHFFFAOYSA-N
Compound name
1-chloro-4-isocyanatocyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

159.04509 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.052366 131.2
[M+Na]+ 182.034308 138.2
[M-H]- 158.037814 135.6
[M+NH4]+ 177.078913 153.2
[M+K]+ 198.008248 135.6
[M+H-H2O]+ 142.042350 126.4
[M+HCOO]- 204.043291 150.6
[M+CH3COO]- 218.058941 178.4
[M+Na-2H]- 180.019756 137.0
[M]+ 159.04454142 129.4
[M]- 159.04563858 129.4
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