PubChemLite - Schembl6811287 (C29H23ClFN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H23ClFN3O4S/c1-37-25-16-26(38-2)24(15-21(25)30)34-29(39)32-18-12-13-23(33-28(36)19-10-6-7-11-22(19)31)20(14-18)27(35)17-8-4-3-5-9-17/h3-16H,1-2H3,(H,33,36)(H2,32,34,39)

InChIKey

OXRBJLLOCBPADW-UHFFFAOYSA-N

Compound name

N-[2-benzoyl-4-[(5-chloro-2,4-dimethoxyphenyl)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]+	564.11543	232.0
[M+Na]+	586.09737	236.9
[M-H]-	562.10087	242.8
[M+NH4]+	581.14197	235.9
[M+K]+	602.07131	230.0
[M+H-H2O]+	546.10541	220.3
[M+HCOO]-	608.10635	244.3
[M+CH3COO]-	622.12200	257.1
[M+Na-2H]-	584.08282	229.6
[M]+	563.10760	236.7
[M]-	563.10870	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.11543

232.0

[M+Na]+

586.09737

236.9

[M-H]-

562.10087

242.8

[M+NH4]+

581.14197

235.9

[M+K]+

602.07131

230.0

[M+H-H2O]+

546.10541

220.3

[M+HCOO]-

608.10635

244.3

[M+CH3COO]-

622.12200

257.1

[M+Na-2H]-

584.08282

229.6

[M]+

563.10760

236.7

[M]-

563.10870

236.7

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

Schembl6811287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe