CID 3066477

110406-51-4

Structural Information

Molecular Formula
C29H29ClFN3O
SMILES
C1CC(CCN(C1)CCC2=CC=C(C=C2)Cl)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F
InChI
InChI=1S/C29H29ClFN3O/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
RFQZCOSMRWOXJB-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-chlorophenyl)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

489.1983 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.20558 223.7
[M+Na]+ 512.18752 231.0
[M-H]- 488.19102 231.1
[M+NH4]+ 507.23212 227.9
[M+K]+ 528.16146 225.3
[M+H-H2O]+ 472.19556 208.7
[M+HCOO]- 534.19650 231.2
[M+CH3COO]- 548.21215 229.2
[M+Na-2H]- 510.17297 222.2
[M]+ 489.19775 219.6
[M]- 489.19885 219.6
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.