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]+ 532.979626 215.6
[M+Na]+ 554.961568 222.7
[M-H]- 530.965074 223.0
[M+NH4]+ 550.006173 220.8
[M+K]+ 570.935508 216.0
[M+H-H2O]+ 514.969610 208.4
[M+HCOO]- 576.970551 215.9
[M+CH3COO]- 590.986201 231.3
[M+Na-2H]- 552.947016 221.7
[M]+ 531.97180142 224.4
[M]- 531.97289858 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.