CID 19104781

Tosylsulfonic acid

Structural Information

Molecular Formula

C₇H₈O₅S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)S(=O)(=O)O

InChI

InChI=1S/C7H8O5S2/c1-6-2-4-7(5-3-6)13(8,9)14(10,11)12/h2-5H,1H3,(H,10,11,12)

InChIKey

WYZYKBAXSTVKPT-UHFFFAOYSA-N

Compound name

1-methyl-4-sulfosulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 353
Patents: 235.98132 Da
Monoisotopic Mass: 0.6
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]+	236.98860	146.4
[M+Na]+	258.97054	155.7
[M-H]-	234.97404	149.0
[M+NH4]+	254.01514	163.7
[M+K]+	274.94448	151.5
[M+H-H2O]+	218.97858	141.3
[M+HCOO]-	280.97952	157.7
[M+CH3COO]-	294.99517	180.4
[M+Na-2H]-	256.95599	151.0
[M]+	235.98077	150.0
[M]-	235.98187	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe