PubChemLite - Schembl6811052 (C24H20F2N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)OCC#N

InChI

InChI=1S/C24H20F2N4O2S/c1-15(16-6-8-17(25)9-7-16)28-24(33)29-18-10-11-21(22(14-18)32-13-12-27)30-23(31)19-4-2-3-5-20(19)26/h2-11,14-15H,13H2,1H3,(H,30,31)(H2,28,29,33)

InChIKey

DTHBWFAPHBRXIY-UHFFFAOYSA-N

Compound name

N-[2-(cyanomethoxy)-4-[1-(4-fluorophenyl)ethylcarbamothioylamino]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]+	467.13478	218.6
[M+Na]+	489.11672	224.9
[M-H]-	465.12022	222.8
[M+NH4]+	484.16132	224.5
[M+K]+	505.09066	217.3
[M+H-H2O]+	449.12476	200.5
[M+HCOO]-	511.12570	230.3
[M+CH3COO]-	525.14135	246.7
[M+Na-2H]-	487.10217	215.1
[M]+	466.12695	211.8
[M]-	466.12805	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13478

218.6

[M+Na]+

489.11672

224.9

[M-H]-

465.12022

222.8

[M+NH4]+

484.16132

224.5

[M+K]+

505.09066

217.3

[M+H-H2O]+

449.12476

200.5

[M+HCOO]-

511.12570

230.3

[M+CH3COO]-

525.14135

246.7

[M+Na-2H]-

487.10217

215.1

[M]+

466.12695

211.8

[M]-

466.12805

211.8

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

Schembl6811052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe