PubChemLite - N-(4-{3-[1-(4-bromo-phenyl)-ethyl]-thioureido}-2-trifluoromethyl-phenyl)-2-fluoro-benzamide (C23H18BrF4N3OS)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)Br)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C(F)(F)F

InChI

InChI=1S/C23H18BrF4N3OS/c1-13(14-6-8-15(24)9-7-14)29-22(33)30-16-10-11-20(18(12-16)23(26,27)28)31-21(32)17-4-2-3-5-19(17)25/h2-13H,1H3,(H,31,32)(H2,29,30,33)

InChIKey

NJFRXNVWXSLAHB-UHFFFAOYSA-N

Compound name

N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]-2-(trifluoromethyl)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]+	540.03628	211.6
[M+Na]+	562.01822	219.1
[M-H]-	538.02172	217.4
[M+NH4]+	557.06282	220.0
[M+K]+	577.99216	203.3
[M+H-H2O]+	522.02626	204.2
[M+HCOO]-	584.02720	221.4
[M+CH3COO]-	598.04285	245.2
[M+Na-2H]-	560.00367	210.5
[M]+	539.02845	224.4
[M]-	539.02955	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.03628

211.6

[M+Na]+

562.01822

219.1

[M-H]-

538.02172

217.4

[M+NH4]+

557.06282

220.0

[M+K]+

577.99216

203.3

[M+H-H2O]+

522.02626

204.2

[M+HCOO]-

584.02720

221.4

[M+CH3COO]-

598.04285

245.2

[M+Na-2H]-

560.00367

210.5

[M]+

539.02845

224.4

[M]-

539.02955

224.4

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

N-(4-{3-[1-(4-bromo-phenyl)-ethyl]-thioureido}-2-trifluoromethyl-phenyl)-2-fluoro-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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