PubChemLite - N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]furan-2-carboxamide (C26H20ClN3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4=CC=CO4)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C26H20ClN3O3/c27-19-11-6-10-18(16-19)26(17-8-2-1-3-9-17)20-12-4-5-13-21(20)28-25(32)23(30-26)29-24(31)22-14-7-15-33-22/h1-16,23,30H,(H,28,32)(H,29,31)

InChIKey

ZSDJGDXCAVATQZ-UHFFFAOYSA-N

Compound name

N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]furan-2-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]+	458.12660	212.5
[M+Na]+	480.10854	219.6
[M-H]-	456.11204	222.4
[M+NH4]+	475.15314	219.8
[M+K]+	496.08248	216.1
[M+H-H2O]+	440.11658	201.5
[M+HCOO]-	502.11752	222.8
[M+CH3COO]-	516.13317	219.5
[M+Na-2H]-	478.09399	213.2
[M]+	457.11877	208.3
[M]-	457.11987	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.12660

212.5

[M+Na]+

480.10854

219.6

[M-H]-

456.11204

222.4

[M+NH4]+

475.15314

219.8

[M+K]+

496.08248

216.1

[M+H-H2O]+

440.11658

201.5

[M+HCOO]-

502.11752

222.8

[M+CH3COO]-

516.13317

219.5

[M+Na-2H]-

478.09399

213.2

[M]+

457.11877

208.3

[M]-

457.11987

208.3

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

N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1h-1,4-benzodiazepin-3-yl]furan-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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