PubChemLite - Einecs 228-771-0 (C34H30Cl2N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)C)Cl)Cl

InChI

InChI=1S/C34H30Cl2N6O4/c1-19-5-11-25(12-6-19)37-33(45)31(21(3)43)41-39-29-15-9-23(17-27(29)35)24-10-16-30(28(36)18-24)40-42-32(22(4)44)34(46)38-26-13-7-20(2)8-14-26/h5-18,31-32H,1-4H3,(H,37,45)(H,38,46)

InChIKey

UCUHCYVCVYRSER-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(4-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-methylphenyl)-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]+	657.17781	261.9
[M+Na]+	679.15975	264.2
[M-H]-	655.16325	277.6
[M+NH4]+	674.20435	263.4
[M+K]+	695.13369	261.4
[M+H-H2O]+	639.16779	249.5
[M+HCOO]-	701.16873	279.9
[M+CH3COO]-	715.18438	291.2
[M+Na-2H]-	677.14520	258.0
[M]+	656.16998	270.7
[M]-	656.17108	270.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.17781

261.9

[M+Na]+

679.15975

264.2

[M-H]-

655.16325

277.6

[M+NH4]+

674.20435

263.4

[M+K]+

695.13369

261.4

[M+H-H2O]+

639.16779

249.5

[M+HCOO]-

701.16873

279.9

[M+CH3COO]-

715.18438

291.2

[M+Na-2H]-

677.14520

258.0

[M]+

656.16998

270.7

[M]-

656.17108

270.7

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

Einecs 228-771-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe