CID 18502

Cyclohexyl isocyanate

Structural Information

Molecular Formula
C7H11NO
SMILES
C1CCC(CC1)N=C=O
InChI
InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey
KQWGXHWJMSMDJJ-UHFFFAOYSA-N
Compound name
isocyanatocyclohexane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

11
References

33197
Patents

125.08406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.09134 124.3
[M+Na]+ 148.07328 129.6
[M-H]- 124.07678 128.6
[M+NH4]+ 143.11788 146.6
[M+K]+ 164.04722 129.2
[M+H-H2O]+ 108.08132 118.6
[M+HCOO]- 170.08226 148.4
[M+CH3COO]- 184.09791 173.4
[M+Na-2H]- 146.05873 131.5
[M]+ 125.08351 120.3
[M]- 125.08461 120.3
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