CID 275690

Ditosylmethane

Structural Information

Molecular Formula
C15H16O4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C15H16O4S2/c1-12-3-7-14(8-4-12)20(16,17)11-21(18,19)15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3
InChIKey
XLOXYWLRAKCDQL-UHFFFAOYSA-N
Compound name
1-methyl-4-[(4-methylphenyl)sulfonylmethylsulfonyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1904
Patents

324.049 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05628 172.1
[M+Na]+ 347.03822 181.1
[M-H]- 323.04172 178.8
[M+NH4]+ 342.08282 186.7
[M+K]+ 363.01216 175.4
[M+H-H2O]+ 307.04626 165.2
[M+HCOO]- 369.04720 183.9
[M+CH3COO]- 383.06285 201.5
[M+Na-2H]- 345.02367 175.5
[M]+ 324.04845 176.9
[M]- 324.04955 176.9
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

patents stripe