CID 3066519

4-(3,4-dichlorobenzyl)-2-(hexahydro-1-benzylazepin-4-yl)-1(2h)-phthalazinone

Structural Information

Molecular Formula
C28H27Cl2N3O
SMILES
C1CC(CCN(C1)CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C28H27Cl2N3O/c29-25-13-12-21(17-26(25)30)18-27-23-10-4-5-11-24(23)28(34)33(31-27)22-9-6-15-32(16-14-22)19-20-7-2-1-3-8-20/h1-5,7-8,10-13,17,22H,6,9,14-16,18-19H2
InChIKey
ZJUOVQODRAFHLJ-UHFFFAOYSA-N
Compound name
2-(1-benzylazepan-4-yl)-4-[(3,4-dichlorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

491.1531 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.16038 221.8
[M+Na]+ 514.14232 230.5
[M-H]- 490.14582 229.5
[M+NH4]+ 509.18692 226.7
[M+K]+ 530.11626 225.0
[M+H-H2O]+ 474.15036 207.3
[M+HCOO]- 536.15130 226.0
[M+CH3COO]- 550.16695 227.7
[M+Na-2H]- 512.12777 220.7
[M]+ 491.15255 219.7
[M]- 491.15365 219.7
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

patents stripe