CID 3066436

4-(p-chlorobenzyl)-2-(1-(4-fluorobenzyl)-4-hexahydroazepinyl)-1(2h)-phthalazinone hcl

Structural Information

Molecular Formula
C28H27ClFN3O
SMILES
C1CC(CCN(C1)CC2=CC=C(C=C2)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H27ClFN3O/c29-22-11-7-20(8-12-22)18-27-25-5-1-2-6-26(25)28(34)33(31-27)24-4-3-16-32(17-15-24)19-21-9-13-23(30)14-10-21/h1-2,5-14,24H,3-4,15-19H2
InChIKey
KODKFUGROCDHAP-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[(4-fluorophenyl)methyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.18268 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.18996 219.7
[M+Na]+ 498.17190 227.4
[M-H]- 474.17540 227.2
[M+NH4]+ 493.21650 224.4
[M+K]+ 514.14584 221.9
[M+H-H2O]+ 458.17994 204.8
[M+HCOO]- 520.18088 227.5
[M+CH3COO]- 534.19653 225.6
[M+Na-2H]- 496.15735 218.6
[M]+ 475.18213 215.3
[M]- 475.18323 215.3
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.