PubChemLite - Lbh89ju23c (C25H22FN3O2)

Structural Information

Molecular Formula

SMILES

C1CC1NC(=O)/C(=C/C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3N)/C4=CC=C(C=C4)F

InChI

InChI=1S/C25H22FN3O2/c26-19-11-9-17(10-12-19)21(25(31)28-20-13-14-20)15-16-5-7-18(8-6-16)24(30)29-23-4-2-1-3-22(23)27/h1-12,15,20H,13-14,27H2,(H,28,31)(H,29,30)/b21-15+

InChIKey

PSMVQVNDYRGHCI-RCCKNPSSSA-N

Compound name

N-(2-aminophenyl)-4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)-3-oxoprop-1-enyl]benzamide

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]+	416.17690	187.2
[M+Na]+	438.15884	192.2
[M-H]-	414.16234	197.8
[M+NH4]+	433.20344	191.2
[M+K]+	454.13278	185.5
[M+H-H2O]+	398.16688	177.2
[M+HCOO]-	460.16782	209.6
[M+CH3COO]-	474.18347	233.8
[M+Na-2H]-	436.14429	187.9
[M]+	415.16907	184.9
[M]-	415.17017	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.17690

187.2

[M+Na]+

438.15884

192.2

[M-H]-

414.16234

197.8

[M+NH4]+

433.20344

191.2

[M+K]+

454.13278

185.5

[M+H-H2O]+

398.16688

177.2

[M+HCOO]-

460.16782

209.6

[M+CH3COO]-

474.18347

233.8

[M+Na-2H]-

436.14429

187.9

[M]+

415.16907

184.9

[M]-

415.17017

184.9

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

Lbh89ju23c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe