PubChemLite - Schembl6811253 (C29H23F2N3O2S)

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)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H23F2N3O2S/c1-18(19-11-13-21(30)14-12-19)32-29(37)33-22-15-16-26(34-28(36)23-9-5-6-10-25(23)31)24(17-22)27(35)20-7-3-2-4-8-20/h2-18H,1H3,(H,34,36)(H2,32,33,37)

InChIKey

NKUKBLWOOUNLPG-UHFFFAOYSA-N

Compound name

N-[2-benzoyl-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]+	516.15518	222.2
[M+Na]+	538.13712	225.2
[M-H]-	514.14062	230.9
[M+NH4]+	533.18172	226.5
[M+K]+	554.11106	217.5
[M+H-H2O]+	498.14516	209.0
[M+HCOO]-	560.14610	236.4
[M+CH3COO]-	574.16175	250.3
[M+Na-2H]-	536.12257	219.4
[M]+	515.14735	219.1
[M]-	515.14845	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.15518

222.2

[M+Na]+

538.13712

225.2

[M-H]-

514.14062

230.9

[M+NH4]+

533.18172

226.5

[M+K]+

554.11106

217.5

[M+H-H2O]+

498.14516

209.0

[M+HCOO]-

560.14610

236.4

[M+CH3COO]-

574.16175

250.3

[M+Na-2H]-

536.12257

219.4

[M]+

515.14735

219.1

[M]-

515.14845

219.1

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

Schembl6811253

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe