5-((4-cl-benzoyl)oxy)-2-(2-((4-cl-ph-sulfonyl)carbohydrazonoyl)ph 4-cl-benzoate (C27H17Cl3N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)OC2=CC(=C(C=C2)/C=N/NS(=O)(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl)Cl

InChI

InChI=1S/C27H17Cl3N2O6S/c28-20-6-1-17(2-7-20)26(33)37-23-12-5-19(16-31-32-39(35,36)24-13-10-22(30)11-14-24)25(15-23)38-27(34)18-3-8-21(29)9-4-18/h1-16,32H/b31-16+

InChIKey

JUZGSINCIGURPI-WCMJOSRZSA-N

Compound name

[3-(4-chlorobenzoyl)oxy-4-[(E)-[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 4-chlorobenzoate

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]+	602.994576	230.7
[M+Na]+	624.976518	237.9
[M-H]-	600.980024	243.2
[M+NH4]+	620.021123	235.1
[M+K]+	640.950458	232.4
[M+H-H2O]+	584.984560	221.9
[M+HCOO]-	646.985501	235.7
[M+CH3COO]-	661.001151	253.6
[M+Na-2H]-	622.961966	231.4
[M]+	601.98675142	241.5
[M]-	601.98784858	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.994576

230.7

[M+Na]+

624.976518

237.9

[M-H]-

600.980024

243.2

[M+NH4]+

620.021123

235.1

[M+K]+

640.950458

232.4

[M+H-H2O]+

584.984560

221.9

[M+HCOO]-

646.985501

235.7

[M+CH3COO]-

661.001151

253.6

[M+Na-2H]-

622.961966

231.4

[M]+

601.98675142

241.5

[M]-

601.98784858

241.5

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

5-((4-cl-benzoyl)oxy)-2-(2-((4-cl-ph-sulfonyl)carbohydrazonoyl)ph 4-cl-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe