PubChemLite - 110406-49-0 (C30H31ClFN3O)

Structural Information

Molecular Formula

SMILES

C1CC(CCN(C1)CCCC2=CC=CC=C2F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H31ClFN3O/c31-24-15-13-22(14-16-24)21-29-26-10-2-3-11-27(26)30(36)35(33-29)25-9-6-19-34(20-17-25)18-5-8-23-7-1-4-12-28(23)32/h1-4,7,10-16,25H,5-6,8-9,17-21H2

InChIKey

JTVWYWJFGHRZFG-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]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]+	504.22124	227.8
[M+Na]+	526.20318	234.7
[M-H]-	502.20668	234.9
[M+NH4]+	521.24778	231.4
[M+K]+	542.17712	228.7
[M+H-H2O]+	486.21122	212.5
[M+HCOO]-	548.21216	234.9
[M+CH3COO]-	562.22781	232.8
[M+Na-2H]-	524.18863	225.7
[M]+	503.21341	223.9
[M]-	503.21451	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.22124

227.8

[M+Na]+

526.20318

234.7

[M-H]-

502.20668

234.9

[M+NH4]+

521.24778

231.4

[M+K]+

542.17712

228.7

[M+H-H2O]+

486.21122

212.5

[M+HCOO]-

548.21216

234.9

[M+CH3COO]-

562.22781

232.8

[M+Na-2H]-

524.18863

225.7

[M]+

503.21341

223.9

[M]-

503.21451

223.9

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

110406-49-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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