PubChemLite - Einecs 250-797-6 (C34H30Cl2N6O6)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC=C(C=C1)OC)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)OC)Cl)Cl

InChI

InChI=1S/C34H30Cl2N6O6/c1-19(43)31(33(45)37-23-7-11-25(47-3)12-8-23)41-39-29-15-5-21(17-27(29)35)22-6-16-30(28(36)18-22)40-42-32(20(2)44)34(46)38-24-9-13-26(48-4)14-10-24/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

InChIKey

HPYOHJMBDBVTMT-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(4-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-methoxyphenyl)-3-oxobutanamide

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]+	689.16768	264.0
[M+Na]+	711.14962	265.6
[M-H]-	687.15312	279.9
[M+NH4]+	706.19422	264.0
[M+K]+	727.12356	264.9
[M+H-H2O]+	671.15766	251.3
[M+HCOO]-	733.15860	282.4
[M+CH3COO]-	747.17425	295.3
[M+Na-2H]-	709.13507	261.1
[M]+	688.15985	275.3
[M]-	688.16095	275.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.16768

264.0

[M+Na]+

711.14962

265.6

[M-H]-

687.15312

279.9

[M+NH4]+

706.19422

264.0

[M+K]+

727.12356

264.9

[M+H-H2O]+

671.15766

251.3

[M+HCOO]-

733.15860

282.4

[M+CH3COO]-

747.17425

295.3

[M+Na-2H]-

709.13507

261.1

[M]+

688.15985

275.3

[M]-

688.16095

275.3

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

Einecs 250-797-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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