PubChemLite - N-(4-{3-[2,4-bis-(2,2,2-trifluoro-ethoxy)-phenyl]-thioureido}-phenyl)-2-fluoro-benzamide (C24H18F7N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=C(C=C(C=C3)OCC(F)(F)F)OCC(F)(F)F)F

InChI

InChI=1S/C24H18F7N3O3S/c25-18-4-2-1-3-17(18)21(35)32-14-5-7-15(8-6-14)33-22(38)34-19-10-9-16(36-12-23(26,27)28)11-20(19)37-13-24(29,30)31/h1-11H,12-13H2,(H,32,35)(H2,33,34,38)

InChIKey

MDHLIHMVUCLFRA-UHFFFAOYSA-N

Compound name

N-[4-[[2,4-bis(2,2,2-trifluoroethoxy)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

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]+	562.10298	222.8
[M+Na]+	584.08492	228.0
[M-H]-	560.08842	222.5
[M+NH4]+	579.12952	226.0
[M+K]+	600.05886	220.5
[M+H-H2O]+	544.09296	206.6
[M+HCOO]-	606.09390	231.1
[M+CH3COO]-	620.10955	253.2
[M+Na-2H]-	582.07037	221.5
[M]+	561.09515	216.9
[M]-	561.09625	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.10298

222.8

[M+Na]+

584.08492

228.0

[M-H]-

560.08842

222.5

[M+NH4]+

579.12952

226.0

[M+K]+

600.05886

220.5

[M+H-H2O]+

544.09296

206.6

[M+HCOO]-

606.09390

231.1

[M+CH3COO]-

620.10955

253.2

[M+Na-2H]-

582.07037

221.5

[M]+

561.09515

216.9

[M]-

561.09625

216.9

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

N-(4-{3-[2,4-bis-(2,2,2-trifluoro-ethoxy)-phenyl]-thioureido}-phenyl)-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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