CID 22352892

121347-21-5

Structural Information

Molecular Formula
C13H11ClO5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)S(=O)(=O)Cl
InChI
InChI=1S/C13H11ClO5S2/c1-10-2-6-13(7-3-10)21(17,18)19-11-4-8-12(9-5-11)20(14,15)16/h2-9H,1H3
InChIKey
KVRRDBNRFARYIJ-UHFFFAOYSA-N
Compound name
(4-chlorosulfonylphenyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

345.97363 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.98091 175.5
[M+Na]+ 368.96285 188.4
[M+NH4]+ 364.00745 182.4
[M+K]+ 384.93679 179.1
[M-H]- 344.96635 177.2
[M+Na-2H]- 366.94830 182.3
[M]+ 345.97308 179.1
[M]- 345.97418 179.1
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