PubChemLite - 2-[(2-fluorobenzoyl)amino]-5-[1-(4-fluorophenyl)ethylcarbamothioylamino]-n-phenyl-benzamide (C29H24F2N4O2S)

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)NC4=CC=CC=C4

InChI

InChI=1S/C29H24F2N4O2S/c1-18(19-11-13-20(30)14-12-19)32-29(38)34-22-15-16-26(35-27(36)23-9-5-6-10-25(23)31)24(17-22)28(37)33-21-7-3-2-4-8-21/h2-18H,1H3,(H,33,37)(H,35,36)(H2,32,34,38)

InChIKey

JJGKYKSKLUYZLQ-UHFFFAOYSA-N

Compound name

2-[(2-fluorobenzoyl)amino]-5-[1-(4-fluorophenyl)ethylcarbamothioylamino]-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]+	531.16608	224.3
[M+Na]+	553.14802	226.5
[M-H]-	529.15152	232.8
[M+NH4]+	548.19262	227.7
[M+K]+	569.12196	219.0
[M+H-H2O]+	513.15606	210.9
[M+HCOO]-	575.15700	239.4
[M+CH3COO]-	589.17265	254.9
[M+Na-2H]-	551.13347	222.6
[M]+	530.15825	220.6
[M]-	530.15935	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.16608

224.3

[M+Na]+

553.14802

226.5

[M-H]-

529.15152

232.8

[M+NH4]+

548.19262

227.7

[M+K]+

569.12196

219.0

[M+H-H2O]+

513.15606

210.9

[M+HCOO]-

575.15700

239.4

[M+CH3COO]-

589.17265

254.9

[M+Na-2H]-

551.13347

222.6

[M]+

530.15825

220.6

[M]-

530.15935

220.6

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

2-[(2-fluorobenzoyl)amino]-5-[1-(4-fluorophenyl)ethylcarbamothioylamino]-n-phenyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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