CID 44199317

Azd2461

Structural Information

Molecular Formula
C22H22FN3O3
SMILES
COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
InChI
InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)
InChIKey
HYNBNUYQTQIHJK-UHFFFAOYSA-N
Compound name
4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

27
References

908
Patents

395.16452 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17180 196.5
[M+Na]+ 418.15374 203.0
[M-H]- 394.15724 199.7
[M+NH4]+ 413.19834 203.0
[M+K]+ 434.12768 195.7
[M+H-H2O]+ 378.16178 183.3
[M+HCOO]- 440.16272 207.6
[M+CH3COO]- 454.17837 203.4
[M+Na-2H]- 416.13919 196.8
[M]+ 395.16397 192.5
[M]- 395.16507 192.5
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

patents stripe