PubChemLite - 2-fluoro-n-(4-{3-[4-(4-methyl-piperazin-1-yl)-3-trifluoromethyl-benzyl]-thioureido}-phenyl)-benzamide (C27H27F4N5OS)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)CNC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)C(F)(F)F

InChI

InChI=1S/C27H27F4N5OS/c1-35-12-14-36(15-13-35)24-11-6-18(16-22(24)27(29,30)31)17-32-26(38)34-20-9-7-19(8-10-20)33-25(37)21-4-2-3-5-23(21)28/h2-11,16H,12-15,17H2,1H3,(H,33,37)(H2,32,34,38)

InChIKey

AVNWHPITOLCPML-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methylcarbamothioylamino]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]+	546.19454	225.6
[M+Na]+	568.17648	228.8
[M-H]-	544.17998	228.8
[M+NH4]+	563.22108	226.7
[M+K]+	584.15042	219.5
[M+H-H2O]+	528.18452	210.2
[M+HCOO]-	590.18546	232.0
[M+CH3COO]-	604.20111	253.8
[M+Na-2H]-	566.16193	222.9
[M]+	545.18671	217.2
[M]-	545.18781	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.19454

225.6

[M+Na]+

568.17648

228.8

[M-H]-

544.17998

228.8

[M+NH4]+

563.22108

226.7

[M+K]+

584.15042

219.5

[M+H-H2O]+

528.18452

210.2

[M+HCOO]-

590.18546

232.0

[M+CH3COO]-

604.20111

253.8

[M+Na-2H]-

566.16193

222.9

[M]+

545.18671

217.2

[M]-

545.18781

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-[4-(4-methyl-piperazin-1-yl)-3-trifluoromethyl-benzyl]-thioureido}-phenyl)-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe