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 172.3
[M+Na]+ 368.96285 182.4
[M-H]- 344.96635 179.7
[M+NH4]+ 364.00745 186.9
[M+K]+ 384.93679 176.4
[M+H-H2O]+ 328.97089 166.6
[M+HCOO]- 390.97183 180.6
[M+CH3COO]- 404.98748 201.3
[M+Na-2H]- 366.94830 176.7
[M]+ 345.97308 179.8
[M]- 345.97418 179.8
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