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 219.9
[M+Na]+ 563.02078 230.9
[M+NH4]+ 558.06538 223.1
[M+K]+ 578.99472 224.1
[M-H]- 539.02428 220.8
[M+Na-2H]- 561.00623 226.5
[M]+ 540.03101 222.9
[M]- 540.03211 222.9
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.