PubChemLite - 59687-40-0 (C26H24Cl2O9S)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)OC1=CC(=C(C=C1)OC(=O)C(C)(C)OC2=CC=C(C=C2)Cl)S(=O)(=O)O)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C26H24Cl2O9S/c1-25(2,36-18-9-5-16(27)6-10-18)23(29)34-20-13-14-21(22(15-20)38(31,32)33)35-24(30)26(3,4)37-19-11-7-17(28)8-12-19/h5-15H,1-4H3,(H,31,32,33)

InChIKey

LYLJOXJSTKOGKU-UHFFFAOYSA-N

Compound name

2,5-bis[[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy]benzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	583.05908	221.6
[M+Na]+	605.04102	227.2
[M-H]-	581.04452	230.3
[M+NH4]+	600.08562	225.9
[M+K]+	621.01496	224.9
[M+H-H2O]+	565.04906	214.6
[M+HCOO]-	627.05000	223.8
[M+CH3COO]-	641.06565	244.1
[M+Na-2H]-	603.02647	224.6
[M]+	582.05125	235.1
[M]-	582.05235	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.05908

221.6

[M+Na]+

605.04102

227.2

[M-H]-

581.04452

230.3

[M+NH4]+

600.08562

225.9

[M+K]+

621.01496

224.9

[M+H-H2O]+

565.04906

214.6

[M+HCOO]-

627.05000

223.8

[M+CH3COO]-

641.06565

244.1

[M+Na-2H]-

603.02647

224.6

[M]+

582.05125

235.1

[M]-

582.05235

235.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

59687-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe