CID 13995

1061-06-9

Structural Information

Molecular Formula

C₂₁H₂₂ClN₃O

SMILES

C1CCN(C1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4

InChI

InChI=1S/C21H22ClN3O/c22-17-8-9-19-18(14-17)21(16-6-2-1-3-7-16)23-15-20(26)25(19)13-12-24-10-4-5-11-24/h1-3,6-9,14H,4-5,10-13,15H2

InChIKey

UQDVPCXUWPXKJZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.14514 Da
Monoisotopic Mass: 3.4
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]+	368.152416	189.7
[M+Na]+	390.134358	197.3
[M-H]-	366.137864	196.4
[M+NH4]+	385.178963	200.7
[M+K]+	406.108298	193.2
[M+H-H2O]+	350.142400	177.9
[M+HCOO]-	412.143341	200.8
[M+CH3COO]-	426.158991	198.2
[M+Na-2H]-	388.119806	189.3
[M]+	367.14459142	186.5
[M]-	367.14568858	186.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe