CID 2758001

Cyclooctyl isothiocyanate

Structural Information

Molecular Formula
C9H15NS
SMILES
C1CCCC(CCC1)N=C=S
InChI
InChI=1S/C9H15NS/c11-8-10-9-6-4-2-1-3-5-7-9/h9H,1-7H2
InChIKey
MHPKAOOPCYGVPY-UHFFFAOYSA-N
Compound name
isothiocyanatocyclooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

169.09251 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.099786 142.7
[M+Na]+ 192.081728 146.8
[M-H]- 168.085234 144.9
[M+NH4]+ 187.126333 152.4
[M+K]+ 208.055668 146.9
[M+H-H2O]+ 152.089770 139.2
[M+HCOO]- 214.090711 150.7
[M+CH3COO]- 228.106361 221.3
[M+Na-2H]- 190.067176 142.5
[M]+ 169.09196142 141.2
[M]- 169.09305858 141.2
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

patents stripe