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

41
Patents

169.09251 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09979 133.7
[M+Na]+ 192.08173 137.0
[M+NH4]+ 187.12633 137.0
[M+K]+ 208.05567 136.1
[M-H]- 168.08523 134.9
[M+Na-2H]- 190.06718 137.5
[M]+ 169.09196 134.5
[M]- 169.09306 134.5
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