CID 97065

Thiocyanic acid, di-, 1,2-cyclooctylene ester, dl-(e)-

Structural Information

Molecular Formula
C10H14N2S2
SMILES
C1CCCC(C(CC1)SC#N)SC#N
InChI
InChI=1S/C10H14N2S2/c11-7-13-9-5-3-1-2-4-6-10(9)14-8-12/h9-10H,1-6H2
InChIKey
ZPEGMCSXWLQQFW-UHFFFAOYSA-N
Compound name
(2-thiocyanatocyclooctyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05984 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06712 147.4
[M+Na]+ 249.04906 152.6
[M-H]- 225.05256 149.9
[M+NH4]+ 244.09366 153.4
[M+K]+ 265.02300 152.0
[M+H-H2O]+ 209.05710 140.9
[M+HCOO]- 271.05804 149.0
[M+CH3COO]- 285.07369 150.3
[M+Na-2H]- 247.03451 145.9
[M]+ 226.05929 143.9
[M]- 226.06039 143.9
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.