PubChemLite - Schembl6815261 (C26H25ClFN5O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)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/C26H25ClFN5O2S/c27-21-15-19(11-12-23(21)32-24(34)16-33-13-3-4-14-33)31-26(36)30-18-9-7-17(8-10-18)29-25(35)20-5-1-2-6-22(20)28/h1-2,5-12,15H,3-4,13-14,16H2,(H,29,35)(H,32,34)(H2,30,31,36)

InChIKey

IJPLHQSIQMVLNC-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[(2-pyrrolidin-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]+	526.14742	220.8
[M+Na]+	548.12936	223.5
[M-H]-	524.13286	230.1
[M+NH4]+	543.17396	226.5
[M+K]+	564.10330	215.6
[M+H-H2O]+	508.13740	210.1
[M+HCOO]-	570.13834	232.0
[M+CH3COO]-	584.15399	249.2
[M+Na-2H]-	546.11481	217.9
[M]+	525.13959	219.4
[M]-	525.14069	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.14742

220.8

[M+Na]+

548.12936

223.5

[M-H]-

524.13286

230.1

[M+NH4]+

543.17396

226.5

[M+K]+

564.10330

215.6

[M+H-H2O]+

508.13740

210.1

[M+HCOO]-

570.13834

232.0

[M+CH3COO]-

584.15399

249.2

[M+Na-2H]-

546.11481

217.9

[M]+

525.13959

219.4

[M]-

525.14069

219.4

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

Schembl6815261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe