CID 11726399

4-{[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one

Structural Information

Molecular Formula
C20H19FN4O2
SMILES
C1CN(CCN1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
InChI
InChI=1S/C20H19FN4O2/c21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18/h1-6,11,22H,7-10,12H2,(H,24,26)
InChIKey
MFFUYEOGICAKCK-UHFFFAOYSA-N
Compound name
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

199
Patents

366.1492 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15648 189.1
[M+Na]+ 389.13842 195.5
[M-H]- 365.14192 189.6
[M+NH4]+ 384.18302 194.6
[M+K]+ 405.11236 186.6
[M+H-H2O]+ 349.14646 176.0
[M+HCOO]- 411.14740 198.0
[M+CH3COO]- 425.16305 195.3
[M+Na-2H]- 387.12387 190.9
[M]+ 366.14865 181.5
[M]- 366.14975 181.5
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