CID 43077

2,3-(4h)-benzodiazepin-4-one, 3,5-dihydro-1-phenyl-3-(2-pyrrolidinylethyl)-, maleate

Structural Information

Molecular Formula

C₂₁H₂₃N₃O

SMILES

C1CCN(C1)CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4

InChI

InChI=1S/C21H23N3O/c25-20-16-18-10-4-5-11-19(18)21(17-8-2-1-3-9-17)22-24(20)15-14-23-12-6-7-13-23/h1-5,8-11H,6-7,12-16H2

InChIKey

CGVMFCPANFYPHQ-UHFFFAOYSA-N

Compound name

1-phenyl-3-(2-pyrrolidin-1-ylethyl)-5H-2,3-benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.1841 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

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]+	334.191376	182.8
[M+Na]+	356.173318	188.1
[M-H]-	332.176824	189.6
[M+NH4]+	351.217923	193.8
[M+K]+	372.147258	185.0
[M+H-H2O]+	316.181360	171.5
[M+HCOO]-	378.182301	198.2
[M+CH3COO]-	392.197951	191.3
[M+Na-2H]-	354.158766	183.5
[M]+	333.18355142	177.2
[M]-	333.18464858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.