PubChemLite - 110406-35-4 (C30H28ClN3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H28ClN3O2/c31-24-15-12-23(13-16-24)21-28-26-10-4-5-11-27(26)30(36)34(32-28)25-9-6-19-33(20-18-25)29(35)17-14-22-7-2-1-3-8-22/h1-5,7-8,10-17,25H,6,9,18-21H2/b17-14+

InChIKey

GFJZBTPRSQJTET-SAPNQHFASA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-[1-[(E)-3-phenylprop-2-enoyl]azepan-4-yl]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]+	498.19428	226.2
[M+Na]+	520.17622	232.3
[M-H]-	496.17972	234.7
[M+NH4]+	515.22082	229.7
[M+K]+	536.15016	227.2
[M+H-H2O]+	480.18426	212.1
[M+HCOO]-	542.18520	234.0
[M+CH3COO]-	556.20085	231.4
[M+Na-2H]-	518.16167	224.7
[M]+	497.18645	222.2
[M]-	497.18755	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.19428

226.2

[M+Na]+

520.17622

232.3

[M-H]-

496.17972

234.7

[M+NH4]+

515.22082

229.7

[M+K]+

536.15016

227.2

[M+H-H2O]+

480.18426

212.1

[M+HCOO]-

542.18520

234.0

[M+CH3COO]-

556.20085

231.4

[M+Na-2H]-

518.16167

224.7

[M]+

497.18645

222.2

[M]-

497.18755

222.2

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

110406-35-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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