CID 3066505

1(2h)-phthalazinone, 4-((4-fluorophenyl)methyl)-2-(1-(2-phenylethyl)-4-piperidinyl)-, monohydrochloride

Structural Information

Molecular Formula
C28H28FN3O
SMILES
C1CN(CCC1N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)F)CCC5=CC=CC=C5
InChI
InChI=1S/C28H28FN3O/c29-23-12-10-22(11-13-23)20-27-25-8-4-5-9-26(25)28(33)32(30-27)24-15-18-31(19-16-24)17-14-21-6-2-1-3-7-21/h1-13,24H,14-20H2
InChIKey
ZZOREQJSEKZDCC-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylethyl)piperidin-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.22165 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.22893 213.6
[M+Na]+ 464.21087 219.2
[M-H]- 440.21437 220.0
[M+NH4]+ 459.25547 218.2
[M+K]+ 480.18481 209.3
[M+H-H2O]+ 424.21891 197.4
[M+HCOO]- 486.21985 225.4
[M+CH3COO]- 500.23550 219.3
[M+Na-2H]- 462.19632 213.9
[M]+ 441.22110 208.7
[M]- 441.22220 208.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.