CID 3066518

110406-75-2

Structural Information

Molecular Formula
C29H28ClN3O
SMILES
C1CC2CC(CC1N2CC3=CC=CC=C3)N4C(=O)C5=CC=CC=C5C(=N4)CC6=CC=C(C=C6)Cl
InChI
InChI=1S/C29H28ClN3O/c30-22-12-10-20(11-13-22)16-28-26-8-4-5-9-27(26)29(34)33(31-28)25-17-23-14-15-24(18-25)32(23)19-21-6-2-1-3-7-21/h1-13,23-25H,14-19H2
InChIKey
LELFWMYXZOMFII-UHFFFAOYSA-N
Compound name
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.19208 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.19936 218.2
[M+Na]+ 492.18130 225.2
[M-H]- 468.18480 225.6
[M+NH4]+ 487.22590 226.2
[M+K]+ 508.15524 214.7
[M+H-H2O]+ 452.18934 204.0
[M+HCOO]- 514.19028 225.1
[M+CH3COO]- 528.20593 224.3
[M+Na-2H]- 490.16675 216.4
[M]+ 469.19153 217.5
[M]- 469.19263 217.5
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.