PubChemLite - Einecs 279-017-2 (C35H32Cl2N6O4)

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=CC=C4C)Cl)Cl)C

InChI

InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)

InChIKey

XAQOUXKUARYQQO-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-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]+	671.19348	267.0
[M+Na]+	693.17542	269.7
[M-H]-	669.17892	282.8
[M+NH4]+	688.22002	268.2
[M+K]+	709.14936	266.9
[M+H-H2O]+	653.18346	254.5
[M+HCOO]-	715.18440	284.6
[M+CH3COO]-	729.20005	295.2
[M+Na-2H]-	691.16087	261.8
[M]+	670.18565	276.4
[M]-	670.18675	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

671.19348

267.0

[M+Na]+

693.17542

269.7

[M-H]-

669.17892

282.8

[M+NH4]+

688.22002

268.2

[M+K]+

709.14936

266.9

[M+H-H2O]+

653.18346

254.5

[M+HCOO]-

715.18440

284.6

[M+CH3COO]-

729.20005

295.2

[M+Na-2H]-

691.16087

261.8

[M]+

670.18565

276.4

[M]-

670.18675

276.4

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

Einecs 279-017-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe