CID 3066457

110406-41-2

Structural Information

Molecular Formula
C29H29Cl2N3O
SMILES
C1CC(CCN(C1)CCC2=CC=C(C=C2)Cl)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H29Cl2N3O/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
AQLHQWBTDPUPMS-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-chlorophenyl)ethyl]azepan-4-yl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.16876 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.17604 227.5
[M+Na]+ 528.15798 244.6
[M+NH4]+ 523.20258 234.8
[M+K]+ 544.13192 233.0
[M-H]- 504.16148 235.0
[M+Na-2H]- 526.14343 236.5
[M]+ 505.16821 233.0
[M]- 505.16931 233.0
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.