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]+ 170.099786 137.2
[M+Na]+ 192.081728 141.6
[M-H]- 168.085234 141.3
[M+NH4]+ 187.126333 158.3
[M+K]+ 208.055668 139.6
[M+H-H2O]+ 152.089770 131.1
[M+HCOO]- 214.090711 153.9
[M+CH3COO]- 228.106361 182.2
[M+Na-2H]- 190.067176 138.8
[M]+ 169.09196142 134.0
[M]- 169.09305858 134.0
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.