CID 3066501

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

Structural Information

Molecular Formula
C27H26FN3O
SMILES
C1CN(CCC1N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)F)CC5=CC=CC=C5
InChI
InChI=1S/C27H26FN3O/c28-22-12-10-20(11-13-22)18-26-24-8-4-5-9-25(24)27(32)31(29-26)23-14-16-30(17-15-23)19-21-6-2-1-3-7-21/h1-13,23H,14-19H2
InChIKey
SLXUHVRORFTDQX-UHFFFAOYSA-N
Compound name
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.206 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.21328 209.4
[M+Na]+ 450.19522 215.5
[M-H]- 426.19872 216.0
[M+NH4]+ 445.23982 214.5
[M+K]+ 466.16916 205.7
[M+H-H2O]+ 410.20326 193.4
[M+HCOO]- 472.20420 221.5
[M+CH3COO]- 486.21985 215.5
[M+Na-2H]- 448.18067 210.2
[M]+ 427.20545 204.2
[M]- 427.20655 204.2
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.