PubChemLite - 2-fluoro-n-(4-{3-[3-(isobutyl-methyl-amino)-5-trifluoromethyl-phenyl]-thioureido}-phenyl)-benzamide (C26H26F4N4OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H26F4N4OS/c1-16(2)15-34(3)21-13-17(26(28,29)30)12-20(14-21)33-25(36)32-19-10-8-18(9-11-19)31-24(35)22-6-4-5-7-23(22)27/h4-14,16H,15H2,1-3H3,(H,31,35)(H2,32,33,36)

InChIKey

JYTBXQUVDYWJOE-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[3-[methyl(2-methylpropyl)amino]-5-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]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]+	519.18361	221.1
[M+Na]+	541.16555	224.2
[M-H]-	517.16905	225.6
[M+NH4]+	536.21015	226.5
[M+K]+	557.13949	217.8
[M+H-H2O]+	501.17359	206.9
[M+HCOO]-	563.17453	233.4
[M+CH3COO]-	577.19018	256.3
[M+Na-2H]-	539.15100	217.8
[M]+	518.17578	217.2
[M]-	518.17688	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.18361

221.1

[M+Na]+

541.16555

224.2

[M-H]-

517.16905

225.6

[M+NH4]+

536.21015

226.5

[M+K]+

557.13949

217.8

[M+H-H2O]+

501.17359

206.9

[M+HCOO]-

563.17453

233.4

[M+CH3COO]-

577.19018

256.3

[M+Na-2H]-

539.15100

217.8

[M]+

518.17578

217.2

[M]-

518.17688

217.2

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

2-fluoro-n-(4-{3-[3-(isobutyl-methyl-amino)-5-trifluoromethyl-phenyl]-thioureido}-phenyl)-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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