CID 3066530

110425-24-6

Structural Information

Molecular Formula
C29H29F2N3O
SMILES
C1CC(CCN(C1)CCC2=CC=C(C=C2)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C29H29F2N3O/c30-23-11-7-21(8-12-23)15-18-33-17-3-4-25(16-19-33)34-29(35)27-6-2-1-5-26(27)28(32-34)20-22-9-13-24(31)14-10-22/h1-2,5-14,25H,3-4,15-20H2
InChIKey
KQFDCNCQDBFDCF-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.22787 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.23515 219.6
[M+Na]+ 496.21709 233.0
[M+NH4]+ 491.26169 224.8
[M+K]+ 512.19103 223.7
[M-H]- 472.22059 224.1
[M+Na-2H]- 494.20254 227.1
[M]+ 473.22732 222.9
[M]- 473.22842 222.9
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.