CID 3042415

59687-67-1

Structural Information

Molecular Formula
C20H17ClO9S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2Cl)OS(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)O
InChI
InChI=1S/C20H17ClO9S3/c1-13-3-7-15(8-4-13)32(25,26)29-18-12-20(31(22,23)24)19(11-17(18)21)30-33(27,28)16-9-5-14(2)6-10-16/h3-12H,1-2H3,(H,22,23,24)
InChIKey
LATMTBJTYKCNNP-UHFFFAOYSA-N
Compound name
4-chloro-2,5-bis-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.97235 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.97963 215.6
[M+Na]+ 554.96157 222.7
[M-H]- 530.96507 223.0
[M+NH4]+ 550.00617 220.8
[M+K]+ 570.93551 216.0
[M+H-H2O]+ 514.96961 208.4
[M+HCOO]- 576.97055 215.9
[M+CH3COO]- 590.98620 231.3
[M+Na-2H]- 552.94702 221.7
[M]+ 531.97180 224.4
[M]- 531.97290 224.4
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

No patent data available for this compound.