PubChemLite - Schembl6819354 (C27H27ClFN5O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CC(=O)NC2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C27H27ClFN5O2S/c28-22-16-20(12-13-24(22)33-25(35)17-34-14-4-1-5-15-34)32-27(37)31-19-10-8-18(9-11-19)30-26(36)21-6-2-3-7-23(21)29/h2-3,6-13,16H,1,4-5,14-15,17H2,(H,30,36)(H,33,35)(H2,31,32,37)

InChIKey

BGUUWHXKHJIXFE-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[(2-piperidin-1-ylacetyl)amino]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]+	540.16308	222.1
[M+Na]+	562.14502	223.4
[M-H]-	538.14852	230.0
[M+NH4]+	557.18962	225.0
[M+K]+	578.11896	215.2
[M+H-H2O]+	522.15306	210.4
[M+HCOO]-	584.15400	230.6
[M+CH3COO]-	598.16965	252.9
[M+Na-2H]-	560.13047	220.6
[M]+	539.15525	218.6
[M]-	539.15635	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.16308

222.1

[M+Na]+

562.14502

223.4

[M-H]-

538.14852

230.0

[M+NH4]+

557.18962

225.0

[M+K]+

578.11896

215.2

[M+H-H2O]+

522.15306

210.4

[M+HCOO]-

584.15400

230.6

[M+CH3COO]-

598.16965

252.9

[M+Na-2H]-

560.13047

220.6

[M]+

539.15525

218.6

[M]-

539.15635

218.6

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

Schembl6819354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe