CID 11528418

(s)-(+)-1-cyclohexylethyl isothiocyanate

Structural Information

Molecular Formula
C9H15NS
SMILES
C[C@@H](C1CCCCC1)N=C=S
InChI
InChI=1S/C9H15NS/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3/t8-/m0/s1
InChIKey
KMMWHCFHXACMCZ-QMMMGPOBSA-N
Compound name
[(1S)-1-isothiocyanatoethyl]cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

169.09251 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09979 138.4
[M+Na]+ 192.08173 148.0
[M+NH4]+ 187.12633 148.0
[M+K]+ 208.05567 139.2
[M-H]- 168.08523 141.6
[M+Na-2H]- 190.06718 143.3
[M]+ 169.09196 140.9
[M]- 169.09306 140.9
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

No patent data available for this compound.