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: 1870
Patents: 324.049 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	325.05628	173.2
[M+Na]+	347.03822	185.6
[M+NH4]+	342.08282	180.2
[M+K]+	363.01216	176.2
[M-H]-	323.04172	175.3
[M+Na-2H]-	345.02367	180.1
[M]+	324.04845	176.7
[M]-	324.04955	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe