CID 52937223

4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one

Structural Information

Molecular Formula
C22H24ClN3O
SMILES
CN1CCCC1CCN2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(25)12-14-26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3
InChIKey
HNLNXYUSMGCHFW-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

381.1608 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16808 194.7
[M+Na]+ 404.15002 203.7
[M-H]- 380.15352 200.8
[M+NH4]+ 399.19462 205.9
[M+K]+ 420.12396 195.0
[M+H-H2O]+ 364.15806 183.2
[M+HCOO]- 426.15900 206.6
[M+CH3COO]- 440.17465 203.7
[M+Na-2H]- 402.13547 194.1
[M]+ 381.16025 196.6
[M]- 381.16135 196.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe