PubChemLite - 110406-45-6 (C30H32ClN3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H32ClN3O2/c1-36-26-14-10-22(11-15-26)16-19-33-18-4-5-25(17-20-33)34-30(35)28-7-3-2-6-27(28)29(32-34)21-23-8-12-24(31)13-9-23/h2-3,6-15,25H,4-5,16-21H2,1H3

InChIKey

MIKUOWUEZJWLFR-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-methoxyphenyl)ethyl]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]+	502.22558	228.9
[M+Na]+	524.20752	235.4
[M-H]-	500.21102	237.4
[M+NH4]+	519.25212	232.5
[M+K]+	540.18146	230.9
[M+H-H2O]+	484.21556	214.4
[M+HCOO]-	546.21650	237.1
[M+CH3COO]-	560.23215	234.3
[M+Na-2H]-	522.19297	227.4
[M]+	501.21775	227.0
[M]-	501.21885	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.22558

228.9

[M+Na]+

524.20752

235.4

[M-H]-

500.21102

237.4

[M+NH4]+

519.25212

232.5

[M+K]+

540.18146

230.9

[M+H-H2O]+

484.21556

214.4

[M+HCOO]-

546.21650

237.1

[M+CH3COO]-

560.23215

234.3

[M+Na-2H]-

522.19297

227.4

[M]+

501.21775

227.0

[M]-

501.21885

227.0

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

110406-45-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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