CID 451717

2-[?]ylethanedithioic acid

Structural Information

Molecular Formula
C12H18S2
SMILES
C1CC2C(C1)C3CC2CC3CC(=S)S
InChI
InChI=1S/C12H18S2/c13-12(14)6-8-4-7-5-11(8)10-3-1-2-9(7)10/h7-11H,1-6H2,(H,13,14)
InChIKey
UWSGFPBYJNOSLU-UHFFFAOYSA-N
Compound name
2-(8-tricyclo[5.2.1.02,6]decanyl)ethanedithioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08499 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09227 156.6
[M+Na]+ 249.07421 165.0
[M-H]- 225.07771 160.4
[M+NH4]+ 244.11881 184.0
[M+K]+ 265.04815 162.1
[M+H-H2O]+ 209.08225 155.0
[M+HCOO]- 271.08319 165.2
[M+CH3COO]- 285.09884 168.8
[M+Na-2H]- 247.05966 152.0
[M]+ 226.08444 158.4
[M]- 226.08554 158.4
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.