CID 362203

Nsc625802

Structural Information

Molecular Formula
C13H14OS2
SMILES
C1CSC2(S1)C3C4CC5C3C(=O)C6C5C4C26
InChI
InChI=1S/C13H14OS2/c14-12-8-4-3-5-7-6(4)9(12)11(7)13(10(5)8)15-1-2-16-13/h4-11H,1-3H2
InChIKey
DKZRKQXWLVZILP-UHFFFAOYSA-N
Compound name
spiro[1,3-dithiolane-2,11'-pentacyclo[5.4.0.02,6.03,10.05,9]undecane]-8'-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

250.04861 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.05589 154.5
[M+Na]+ 273.03783 162.2
[M-H]- 249.04133 160.8
[M+NH4]+ 268.08243 181.8
[M+K]+ 289.01177 162.8
[M+H-H2O]+ 233.04587 153.4
[M+HCOO]- 295.04681 161.8
[M+CH3COO]- 309.06246 166.7
[M+Na-2H]- 271.02328 151.8
[M]+ 250.04806 170.1
[M]- 250.04916 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.