PubChemLite - 5102-83-0 (C36H34Cl2N6O4)

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=C(C=C(C=C4)C)C)Cl)Cl)C

InChI

InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,33-34H,1-6H3,(H,39,47)(H,40,48)

InChIKey

IAFBRPFISOTXSO-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(2,4-dimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-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]+	685.20912	271.9
[M+Na]+	707.19106	275.0
[M-H]-	683.19456	287.9
[M+NH4]+	702.23566	272.8
[M+K]+	723.16500	272.2
[M+H-H2O]+	667.19910	259.5
[M+HCOO]-	729.20004	289.1
[M+CH3COO]-	743.21569	299.1
[M+Na-2H]-	705.17651	265.5
[M]+	684.20129	282.1
[M]-	684.20239	282.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

685.20912

271.9

[M+Na]+

707.19106

275.0

[M-H]-

683.19456

287.9

[M+NH4]+

702.23566

272.8

[M+K]+

723.16500

272.2

[M+H-H2O]+

667.19910

259.5

[M+HCOO]-

729.20004

289.1

[M+CH3COO]-

743.21569

299.1

[M+Na-2H]-

705.17651

265.5

[M]+

684.20129

282.1

[M]-

684.20239

282.1

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

5102-83-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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