CID 235023

Nsc35962

Structural Information

Molecular Formula
C14H14O5S3
SMILES
C1=CC=C(C=C1)S(=O)(=O)OCCSS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H14O5S3/c15-21(16,13-7-3-1-4-8-13)19-11-12-20-22(17,18)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
MYKKLWNCJNAQPS-UHFFFAOYSA-N
Compound name
2-(benzenesulfonylsulfanyl)ethyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.00034 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.00762 182.5
[M+Na]+ 380.98956 189.7
[M-H]- 356.99306 187.3
[M+NH4]+ 376.03416 194.7
[M+K]+ 396.96350 182.4
[M+H-H2O]+ 340.99760 175.1
[M+HCOO]- 402.99854 189.3
[M+CH3COO]- 417.01419 203.4
[M+Na-2H]- 378.97501 186.9
[M]+ 357.99979 186.4
[M]- 358.00089 186.4
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.