CID 361194

Nsc624157

Structural Information

Molecular Formula
C18H20O7S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2CSS(=O)CC2OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C18H20O7S4/c1-13-3-7-15(8-4-13)28(20,21)24-17-11-26-27(19)12-18(17)25-29(22,23)16-9-5-14(2)6-10-16/h3-10,17-18H,11-12H2,1-2H3
InChIKey
ZBQZGIZULLRIKY-UHFFFAOYSA-N
Compound name
[5-(4-methylphenyl)sulfonyloxy-1-oxodithian-4-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

476.0092 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.01648 210.2
[M+Na]+ 498.99842 214.9
[M-H]- 475.00192 215.0
[M+NH4]+ 494.04302 216.7
[M+K]+ 514.97236 206.1
[M+H-H2O]+ 459.00646 202.3
[M+HCOO]- 521.00740 208.1
[M+CH3COO]- 535.02305 224.9
[M+Na-2H]- 496.98387 213.6
[M]+ 476.00865 210.3
[M]- 476.00975 210.3
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

patents stripe