PubChemLite - 4-{(e)-[(2-{[(4-chlorophenyl)sulfonyl]amino}benzoyl)hydrazono]methyl}-2-methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate (C30H21Cl2N3O6S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=C(C5=CC=CC=C5S4)Cl

InChI

InChI=1S/C30H21Cl2N3O6S2/c1-40-25-16-18(10-15-24(25)41-30(37)28-27(32)22-7-3-5-9-26(22)42-28)17-33-34-29(36)21-6-2-4-8-23(21)35-43(38,39)20-13-11-19(31)12-14-20/h2-17,35H,1H3,(H,34,36)/b33-17+

InChIKey

VTRGUMSBTCWLQB-ATZGPIRCSA-N

Compound name

[4-[(E)-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-chloro-1-benzothiophene-2-carboxylate

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]+	654.03218	247.9
[M+Na]+	676.01412	255.0
[M-H]-	652.01762	262.1
[M+NH4]+	671.05872	252.7
[M+K]+	691.98806	249.0
[M+H-H2O]+	636.02216	240.2
[M+HCOO]-	698.02310	254.7
[M+CH3COO]-	712.03875	265.1
[M+Na-2H]-	673.99957	250.7
[M]+	653.02435	260.6
[M]-	653.02545	260.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

654.03218

247.9

[M+Na]+

676.01412

255.0

[M-H]-

652.01762

262.1

[M+NH4]+

671.05872

252.7

[M+K]+

691.98806

249.0

[M+H-H2O]+

636.02216

240.2

[M+HCOO]-

698.02310

254.7

[M+CH3COO]-

712.03875

265.1

[M+Na-2H]-

673.99957

250.7

[M]+

653.02435

260.6

[M]-

653.02545

260.6

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

4-{(e)-[(2-{[(4-chlorophenyl)sulfonyl]amino}benzoyl)hydrazono]methyl}-2-methoxyphenyl 3-chloro-1-benzothiophene-2-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe