PubChemLite - 2,3-dihydro-benzofuran-5-carboxylic acid (2-oxo-5-phenyl-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)-amide (C25H19N3O4)

Structural Information

Molecular Formula

SMILES

C1COC2=C1C=C(C=C2)C(=O)NC(=O)C3C(=O)NC4=CC=CC=C4C(=N3)C5=CC=CC=C5

InChI

InChI=1S/C25H19N3O4/c29-23(17-10-11-20-16(14-17)12-13-32-20)28-25(31)22-24(30)26-19-9-5-4-8-18(19)21(27-22)15-6-2-1-3-7-15/h1-11,14,22H,12-13H2,(H,26,30)(H,28,29,31)

InChIKey

FOQBKIPDUYFPIF-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1-benzofuran-5-carbonyl)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxamide

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]+	426.14482	202.2
[M+Na]+	448.12676	207.5
[M-H]-	424.13026	211.7
[M+NH4]+	443.17136	209.6
[M+K]+	464.10070	206.6
[M+H-H2O]+	408.13480	192.9
[M+HCOO]-	470.13574	216.4
[M+CH3COO]-	484.15139	209.8
[M+Na-2H]-	446.11221	203.3
[M]+	425.13699	198.1
[M]-	425.13809	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.14482

202.2

[M+Na]+

448.12676

207.5

[M-H]-

424.13026

211.7

[M+NH4]+

443.17136

209.6

[M+K]+

464.10070

206.6

[M+H-H2O]+

408.13480

192.9

[M+HCOO]-

470.13574

216.4

[M+CH3COO]-

484.15139

209.8

[M+Na-2H]-

446.11221

203.3

[M]+

425.13699

198.1

[M]-

425.13809

198.1

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

2,3-dihydro-benzofuran-5-carboxylic acid (2-oxo-5-phenyl-2,3-dihydro-1h-benzo[e][1,4]diazepin-3-yl)-amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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