CID 19896001

1-cyclohexyl-ethyl isocyanate

Structural Information

Molecular Formula
C9H15NO
SMILES
CC(C1CCCCC1)N=C=O
InChI
InChI=1S/C9H15NO/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3
InChIKey
IGSKYRAPJLTXSO-UHFFFAOYSA-N
Compound name
1-isocyanatoethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

188
Patents

153.11537 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 135.4
[M+Na]+ 176.10459 145.2
[M+NH4]+ 171.14919 144.1
[M+K]+ 192.07853 138.8
[M-H]- 152.10809 137.9
[M+Na-2H]- 174.09004 140.7
[M]+ 153.11482 137.2
[M]- 153.11592 137.2
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