PubChemLite - 2-fluoro-n-{4-[3-(4-piperidin-1-yl-3-trifluoromethyl-benzyl)-thioureido]-phenyl}-benzamide (C27H26F4N4OS)

Structural Information

Molecular Formula

SMILES

C1CCN(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/C27H26F4N4OS/c28-23-7-3-2-6-21(23)25(36)33-19-9-11-20(12-10-19)34-26(37)32-17-18-8-13-24(22(16-18)27(29,30)31)35-14-4-1-5-15-35/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,33,36)(H2,32,34,37)

InChIKey

OWQFFWBZZNAZFD-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[4-piperidin-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]+	531.18361	220.7
[M+Na]+	553.16555	223.1
[M-H]-	529.16905	224.7
[M+NH4]+	548.21015	223.4
[M+K]+	569.13949	214.0
[M+H-H2O]+	513.17359	205.7
[M+HCOO]-	575.17453	228.4
[M+CH3COO]-	589.19018	249.9
[M+Na-2H]-	551.15100	218.4
[M]+	530.17578	211.4
[M]-	530.17688	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18361

220.7

[M+Na]+

553.16555

223.1

[M-H]-

529.16905

224.7

[M+NH4]+

548.21015

223.4

[M+K]+

569.13949

214.0

[M+H-H2O]+

513.17359

205.7

[M+HCOO]-

575.17453

228.4

[M+CH3COO]-

589.19018

249.9

[M+Na-2H]-

551.15100

218.4

[M]+

530.17578

211.4

[M]-

530.17688

211.4

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-piperidin-1-yl-3-trifluoromethyl-benzyl)-thioureido]-phenyl}-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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