CID 3042404

59687-39-7

Structural Information

Molecular Formula
C23H21ClO9S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)OC(=O)C(C)(C)OC3=CC=C(C=C3)Cl)S(=O)(=O)O
InChI
InChI=1S/C23H21ClO9S2/c1-15-4-11-19(12-5-15)35(29,30)33-20-13-10-18(14-21(20)34(26,27)28)31-22(25)23(2,3)32-17-8-6-16(24)7-9-17/h4-14H,1-3H3,(H,26,27,28)
InChIKey
CVQHNHBXOJZLKA-UHFFFAOYSA-N
Compound name
5-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.03156 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.03884 217.1
[M+Na]+ 563.02078 223.0
[M-H]- 539.02428 225.3
[M+NH4]+ 558.06538 222.2
[M+K]+ 578.99472 219.1
[M+H-H2O]+ 523.02882 209.4
[M+HCOO]- 585.02976 220.7
[M+CH3COO]- 599.04541 235.1
[M+Na-2H]- 561.00623 221.8
[M]+ 540.03101 228.0
[M]- 540.03211 228.0
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.