CID 142928

(isothiocyanatomethyl)cyclohexane

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

181
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 132.2
[M+Na]+ 178.06609 137.4
[M-H]- 154.06959 136.4
[M+NH4]+ 173.11069 153.9
[M+K]+ 194.04003 135.2
[M+H-H2O]+ 138.07413 126.3
[M+HCOO]- 200.07507 150.3
[M+CH3COO]- 214.09072 178.4
[M+Na-2H]- 176.05154 135.4
[M]+ 155.07632 129.3
[M]- 155.07742 129.3
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