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 137.2
[M+Na]+ 192.08173 141.6
[M-H]- 168.08523 141.3
[M+NH4]+ 187.12633 158.3
[M+K]+ 208.05567 139.6
[M+H-H2O]+ 152.08977 131.1
[M+HCOO]- 214.09071 153.9
[M+CH3COO]- 228.10636 182.2
[M+Na-2H]- 190.06718 138.8
[M]+ 169.09196 134.0
[M]- 169.09306 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.