CID 142928

Cyclohexanemethyl isothiocyanate

Structural Information

Molecular Formula
C8H13NS
SMILES
C1CCC(CC1)CN=C=S
InChI
InChI=1S/C8H13NS/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey
RYBJNWIQNLZNPE-UHFFFAOYSA-N
Compound name
isothiocyanatomethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

168
Patents

155.07687 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.08415 133.9
[M+Na]+ 178.06609 144.1
[M+NH4]+ 173.11069 143.8
[M+K]+ 194.04003 134.7
[M-H]- 154.06959 137.3
[M+Na-2H]- 176.05154 139.4
[M]+ 155.07632 136.6
[M]- 155.07742 136.6
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