PubChemLite - N-[4-[(5-chloro-2,4-dimethoxy-phenyl)carbamothioylamino]phenyl]-3-(trifluoromethoxy)benzamide (C23H19ClF3N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC(=CC=C3)OC(F)(F)F)Cl)OC

InChI

InChI=1S/C23H19ClF3N3O4S/c1-32-19-12-20(33-2)18(11-17(19)24)30-22(35)29-15-8-6-14(7-9-15)28-21(31)13-4-3-5-16(10-13)34-23(25,26)27/h3-12H,1-2H3,(H,28,31)(H2,29,30,35)

InChIKey

KVERYTKDHRWPSM-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-(trifluoromethoxy)benzamide

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]+	526.08095	216.8
[M+Na]+	548.06289	223.0
[M-H]-	524.06639	222.4
[M+NH4]+	543.10749	222.9
[M+K]+	564.03683	216.4
[M+H-H2O]+	508.07093	205.0
[M+HCOO]-	570.07187	227.2
[M+CH3COO]-	584.08752	247.2
[M+Na-2H]-	546.04834	216.3
[M]+	525.07312	220.2
[M]-	525.07422	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.08095

216.8

[M+Na]+

548.06289

223.0

[M-H]-

524.06639

222.4

[M+NH4]+

543.10749

222.9

[M+K]+

564.03683

216.4

[M+H-H2O]+

508.07093

205.0

[M+HCOO]-

570.07187

227.2

[M+CH3COO]-

584.08752

247.2

[M+Na-2H]-

546.04834

216.3

[M]+

525.07312

220.2

[M]-

525.07422

220.2

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

N-[4-[(5-chloro-2,4-dimethoxy-phenyl)carbamothioylamino]phenyl]-3-(trifluoromethoxy)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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