CID 361193

Nsc624156

Structural Information

Molecular Formula
C18H20O6S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CSSCC2OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C18H20O6S4/c1-13-3-7-15(8-4-13)27(19,20)23-17-11-25-26-12-18(17)24-28(21,22)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKey
NHKHBQRGOSNFMR-UHFFFAOYSA-N
Compound name
[5-(4-methylphenyl)sulfonyloxydithian-4-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.01428 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.02156 207.0
[M+Na]+ 483.00350 211.6
[M-H]- 459.00700 211.8
[M+NH4]+ 478.04810 214.3
[M+K]+ 498.97744 202.7
[M+H-H2O]+ 443.01154 199.2
[M+HCOO]- 505.01248 204.8
[M+CH3COO]- 519.02813 222.3
[M+Na-2H]- 480.98895 210.3
[M]+ 460.01373 206.2
[M]- 460.01483 206.2
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

No patent data available for this compound.