CID 463100

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

Structural Information

Molecular Formula
C23H26ClN3O
SMILES
CN1CCCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H26ClN3O/c1-26-14-5-4-6-19(13-15-26)27-23(28)21-8-3-2-7-20(21)22(25-27)16-17-9-11-18(24)12-10-17/h2-3,7-12,19H,4-6,13-16H2,1H3
InChIKey
GCPYCMHTMNYZRM-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-(1-methylazocan-4-yl)phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.17645 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18373 180.5
[M+Na]+ 418.16567 185.3
[M-H]- 394.16917 182.9
[M+NH4]+ 413.21027 184.4
[M+K]+ 434.13961 182.3
[M+H-H2O]+ 378.17371 173.7
[M+HCOO]- 440.17465 184.3
[M+CH3COO]- 454.19030 183.0
[M+Na-2H]- 416.15112 178.3
[M]+ 395.17590 179.5
[M]- 395.17700 179.5
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

No patent data available for this compound.