PubChemLite - 5468-75-7 (C34H30Cl2N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=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=CC=C4C)Cl)Cl

InChI

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

InChIKey

LQZFGPJGXVFSTR-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2-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	256.3
[M+Na]+	679.15975	267.8
[M+NH4]+	674.20435	259.7
[M+K]+	695.13369	259.6
[M-H]-	655.16325	265.9
[M+Na-2H]-	677.14520	265.1
[M]+	656.16998	260.9
[M]-	656.17108	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.17781

256.3

[M+Na]+

679.15975

267.8

[M+NH4]+

674.20435

259.7

[M+K]+

695.13369

259.6

[M-H]-

655.16325

265.9

[M+Na-2H]-

677.14520

265.1

[M]+

656.16998

260.9

[M]-

656.17108

260.9

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

5468-75-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe