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

47
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 142.7
[M+Na]+ 192.08173 146.8
[M-H]- 168.08523 144.9
[M+NH4]+ 187.12633 152.4
[M+K]+ 208.05567 146.9
[M+H-H2O]+ 152.08977 139.2
[M+HCOO]- 214.09071 150.7
[M+CH3COO]- 228.10636 221.3
[M+Na-2H]- 190.06718 142.5
[M]+ 169.09196 141.2
[M]- 169.09306 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