PubChemLite - 110406-42-3 (C29H29Cl2N3O)

Structural Information

Molecular Formula

SMILES

C1CC(CCN(C1)CCC2=CC(=CC=C2)Cl)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C29H29Cl2N3O/c30-23-12-10-22(11-13-23)20-28-26-8-1-2-9-27(26)29(35)34(32-28)25-7-4-16-33(18-15-25)17-14-21-5-3-6-24(31)19-21/h1-3,5-6,8-13,19,25H,4,7,14-18,20H2

InChIKey

BGTOSRGLDBYHKS-UHFFFAOYSA-N

Compound name

2-[1-[2-(3-chlorophenyl)ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one

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]+	506.17604	225.8
[M+Na]+	528.15798	234.1
[M-H]-	504.16148	233.3
[M+NH4]+	523.20258	230.2
[M+K]+	544.13192	228.4
[M+H-H2O]+	488.16602	211.1
[M+HCOO]-	550.16696	229.7
[M+CH3COO]-	564.18261	231.2
[M+Na-2H]-	526.14343	224.2
[M]+	505.16821	223.9
[M]-	505.16931	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.17604

225.8

[M+Na]+

528.15798

234.1

[M-H]-

504.16148

233.3

[M+NH4]+

523.20258

230.2

[M+K]+

544.13192

228.4

[M+H-H2O]+

488.16602

211.1

[M+HCOO]-

550.16696

229.7

[M+CH3COO]-

564.18261

231.2

[M+Na-2H]-

526.14343

224.2

[M]+

505.16821

223.9

[M]-

505.16931

223.9

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

110406-42-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe