PubChemLite - 110406-52-5 (C29H29ClFN3O)

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)F

InChI

InChI=1S/C29H29ClFN3O/c30-23-6-3-5-21(19-23)14-17-33-16-4-7-25(15-18-33)34-29(35)27-9-2-1-8-26(27)28(32-34)20-22-10-12-24(31)13-11-22/h1-3,5-6,8-13,19,25H,4,7,14-18,20H2

InChIKey

MMNLSLGBCTVMIP-UHFFFAOYSA-N

Compound name

2-[1-[2-(3-chlorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)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]+	490.20558	223.7
[M+Na]+	512.18752	231.0
[M-H]-	488.19102	231.1
[M+NH4]+	507.23212	227.9
[M+K]+	528.16146	225.3
[M+H-H2O]+	472.19556	208.7
[M+HCOO]-	534.19650	231.2
[M+CH3COO]-	548.21215	229.2
[M+Na-2H]-	510.17297	222.2
[M]+	489.19775	219.6
[M]-	489.19885	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.20558

223.7

[M+Na]+

512.18752

231.0

[M-H]-

488.19102

231.1

[M+NH4]+

507.23212

227.9

[M+K]+

528.16146

225.3

[M+H-H2O]+

472.19556

208.7

[M+HCOO]-

534.19650

231.2

[M+CH3COO]-

548.21215

229.2

[M+Na-2H]-

510.17297

222.2

[M]+

489.19775

219.6

[M]-

489.19885

219.6

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

110406-52-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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