PubChemLite - Schembl6815822 (C29H24ClFN4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)NC4=CC=CC=C4)Cl)OC

InChI

InChI=1S/C29H24ClFN4O4S/c1-38-25-16-26(39-2)24(15-21(25)30)35-29(40)33-18-12-13-23(34-27(36)19-10-6-7-11-22(19)31)20(14-18)28(37)32-17-8-4-3-5-9-17/h3-16H,1-2H3,(H,32,37)(H,34,36)(H2,33,35,40)

InChIKey

FCNMSVZMRSGGGE-UHFFFAOYSA-N

Compound name

5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-[(2-fluorobenzoyl)amino]-N-phenylbenzamide

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]+	579.12638	234.7
[M+Na]+	601.10832	238.8
[M-H]-	577.11182	245.4
[M+NH4]+	596.15292	237.7
[M+K]+	617.08226	232.1
[M+H-H2O]+	561.11636	222.9
[M+HCOO]-	623.11730	248.0
[M+CH3COO]-	637.13295	261.8
[M+Na-2H]-	599.09377	233.4
[M]+	578.11855	238.8
[M]-	578.11965	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.12638

234.7

[M+Na]+

601.10832

238.8

[M-H]-

577.11182

245.4

[M+NH4]+

596.15292

237.7

[M+K]+

617.08226

232.1

[M+H-H2O]+

561.11636

222.9

[M+HCOO]-

623.11730

248.0

[M+CH3COO]-

637.13295

261.8

[M+Na-2H]-

599.09377

233.4

[M]+

578.11855

238.8

[M]-

578.11965

238.8

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

Schembl6815822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe