CID 14289

Cyclohexyl isothiocyanate

Structural Information

Molecular Formula
C7H11NS
SMILES
C1CCC(CC1)N=C=S
InChI
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey
MZSJGCPBOVTKHR-UHFFFAOYSA-N
Compound name
isothiocyanatocyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

1995
Patents

141.06122 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06850 127.8
[M+Na]+ 164.05044 133.4
[M-H]- 140.05394 132.2
[M+NH4]+ 159.09504 150.1
[M+K]+ 180.02438 131.5
[M+H-H2O]+ 124.05848 122.1
[M+HCOO]- 186.05942 146.2
[M+CH3COO]- 200.07507 175.3
[M+Na-2H]- 162.03589 131.5
[M]+ 141.06067 124.6
[M]- 141.06177 124.6
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