CID 3066522

4-(p-chlorobenzyl)-2-(hexahydro-1-(p-methylbenzyl)azepin-4-yl)-1(2h)-phthalazinone hcl

Structural Information

Molecular Formula
C29H30ClN3O
SMILES
CC1=CC=C(C=C1)CN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C29H30ClN3O/c1-21-8-10-23(11-9-21)20-32-17-4-5-25(16-18-32)33-29(34)27-7-3-2-6-26(27)28(31-33)19-22-12-14-24(30)15-13-22/h2-3,6-15,25H,4-5,16-20H2,1H3
InChIKey
BJKYINCWPJXMJT-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[(4-methylphenyl)methyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.20773 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.21501 222.3
[M+Na]+ 494.19695 229.6
[M-H]- 470.20045 231.0
[M+NH4]+ 489.24155 227.2
[M+K]+ 510.17089 224.3
[M+H-H2O]+ 454.20499 208.2
[M+HCOO]- 516.20593 230.7
[M+CH3COO]- 530.22158 228.3
[M+Na-2H]- 492.18240 221.2
[M]+ 471.20718 219.0
[M]- 471.20828 219.0
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.