PubChemLite - Schembl6811796 (C26H25ClFN5O3S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC(=O)NC2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C26H25ClFN5O3S/c27-21-15-19(9-10-23(21)32-24(34)16-33-11-13-36-14-12-33)31-26(37)30-18-7-5-17(6-8-18)29-25(35)20-3-1-2-4-22(20)28/h1-10,15H,11-14,16H2,(H,29,35)(H,32,34)(H2,30,31,37)

InChIKey

ZUOTVRUHOKUYCU-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[(2-morpholin-4-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]+	542.14238	224.6
[M+Na]+	564.12432	226.3
[M-H]-	540.12782	233.4
[M+NH4]+	559.16892	226.1
[M+K]+	580.09826	220.0
[M+H-H2O]+	524.13236	212.7
[M+HCOO]-	586.13330	232.8
[M+CH3COO]-	600.14895	252.7
[M+Na-2H]-	562.10977	223.9
[M]+	541.13455	222.6
[M]-	541.13565	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.14238

224.6

[M+Na]+

564.12432

226.3

[M-H]-

540.12782

233.4

[M+NH4]+

559.16892

226.1

[M+K]+

580.09826

220.0

[M+H-H2O]+

524.13236

212.7

[M+HCOO]-

586.13330

232.8

[M+CH3COO]-

600.14895

252.7

[M+Na-2H]-

562.10977

223.9

[M]+

541.13455

222.6

[M]-

541.13565

222.6

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

Schembl6811796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe