CID 40584683

Ns00116813

Structural Information

Molecular Formula

C₂₁H₂₂ClN₃O

SMILES

C1C[C@H](CCNC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2/t17-/m1/s1

InChIKey

WRYCMIFVXDQIKN-QGZVFWFLSA-N

Compound name

2-[(4R)-azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 51
Patents: 367.14514 Da
Monoisotopic Mass: 3.9
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	189.2
[M+Na]+	390.134358	196.6
[M-H]-	366.137864	194.3
[M+NH4]+	385.178963	197.8
[M+K]+	406.108298	192.3
[M+H-H2O]+	350.142400	177.5
[M+HCOO]-	412.143341	198.1
[M+CH3COO]-	426.158991	196.9
[M+Na-2H]-	388.119806	191.5
[M]+	367.14459142	183.7
[M]-	367.14568858	183.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.