PubChemLite - Dtxsid40888864 (C42H36Cl4N2O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C(=CC2(C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)C(=O)O2)C=C(C4=CC=C(C=C4)N(C)C)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC

InChI

InChI=1S/C42H36Cl4N2O4/c1-47(2)29-15-7-25(8-16-29)33(27-11-19-31(50-5)20-12-27)23-42(36-35(41(49)52-42)37(43)39(45)40(46)38(36)44)24-34(28-13-21-32(51-6)22-14-28)26-9-17-30(18-10-26)48(3)4/h7-24H,1-6H3

InChIKey

NYMQRLJHQHVCAD-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrachloro-3,3-bis[2-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)ethenyl]-2-benzofuran-1-one

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]+	773.15022	280.2
[M+Na]+	795.13216	286.6
[M-H]-	771.13566	294.5
[M+NH4]+	790.17676	281.6
[M+K]+	811.10610	282.6
[M+H-H2O]+	755.14020	268.7
[M+HCOO]-	817.14114	278.8
[M+CH3COO]-	831.15679	283.3
[M+Na-2H]-	793.11761	269.7
[M]+	772.14239	292.3
[M]-	772.14349	292.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.15022

280.2

[M+Na]+

795.13216

286.6

[M-H]-

771.13566

294.5

[M+NH4]+

790.17676

281.6

[M+K]+

811.10610

282.6

[M+H-H2O]+

755.14020

268.7

[M+HCOO]-

817.14114

278.8

[M+CH3COO]-

831.15679

283.3

[M+Na-2H]-

793.11761

269.7

[M]+

772.14239

292.3

[M]-

772.14349

292.3

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

Dtxsid40888864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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