Tcs-cortho-c'ortho-tcc (C25H14Cl6N2O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)Cl)C3=C(C=CC(=C3O)OC4=C(C=C(C=C4)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C25H14Cl6N2O3/c26-12-1-6-20(33-25(35)32-14-3-4-16(28)18(30)11-14)15(9-12)23-17(29)5-8-22(24(23)34)36-21-7-2-13(27)10-19(21)31/h1-11,34H,(H2,32,33,35)

InChIKey

CAWJHCNZWVFAPL-UHFFFAOYSA-N

Compound name

1-[4-chloro-2-[6-chloro-3-(2,4-dichlorophenoxy)-2-hydroxyphenyl]phenyl]-3-(3,4-dichlorophenyl)urea

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]+	600.920876	222.9
[M+Na]+	622.902818	230.7
[M-H]-	598.906324	225.9
[M+NH4]+	617.947423	226.2
[M+K]+	638.876758	226.2
[M+H-H2O]+	582.910860	216.2
[M+HCOO]-	644.911801	215.4
[M+CH3COO]-	658.927451	226.4
[M+Na-2H]-	620.888266	216.9
[M]+	599.91305142	225.6
[M]-	599.91414858	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.920876

222.9

[M+Na]+

622.902818

230.7

[M-H]-

598.906324

225.9

[M+NH4]+

617.947423

226.2

[M+K]+

638.876758

226.2

[M+H-H2O]+

582.910860

216.2

[M+HCOO]-

644.911801

215.4

[M+CH3COO]-

658.927451

226.4

[M+Na-2H]-

620.888266

216.9

[M]+

599.91305142

225.6

[M]-

599.91414858

225.6

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

Tcs-cortho-c'ortho-tcc

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe