PubChemLite - 769152-25-2 (C29H24ClN3O6S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=N/NC(=O)C3=CC=CC=C3NS(=O)(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H24ClN3O6S/c1-2-38-23-15-9-21(10-16-23)29(35)39-24-13-7-20(8-14-24)19-31-32-28(34)26-5-3-4-6-27(26)33-40(36,37)25-17-11-22(30)12-18-25/h3-19,33H,2H2,1H3,(H,32,34)/b31-19+

InChIKey

YHKGJOKVSQBNNL-ZCTHSVRISA-N

Compound name

[4-[(E)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

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]+	578.11468	234.8
[M+Na]+	600.09662	238.8
[M-H]-	576.10012	247.8
[M+NH4]+	595.14122	238.0
[M+K]+	616.07056	233.5
[M+H-H2O]+	560.10466	223.2
[M+HCOO]-	622.10560	249.7
[M+CH3COO]-	636.12125	256.8
[M+Na-2H]-	598.08207	237.3
[M]+	577.10685	242.3
[M]-	577.10795	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.11468

234.8

[M+Na]+

600.09662

238.8

[M-H]-

576.10012

247.8

[M+NH4]+

595.14122

238.0

[M+K]+

616.07056

233.5

[M+H-H2O]+

560.10466

223.2

[M+HCOO]-

622.10560

249.7

[M+CH3COO]-

636.12125

256.8

[M+Na-2H]-

598.08207

237.3

[M]+

577.10685

242.3

[M]-

577.10795

242.3

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

769152-25-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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