CID 6448035

1(2h)-phthalazinone, 4-((4-chlorophenyl)methyl)-2-(hexahydro-1-(3-phenyl-2-propenyl)-1h-azepin-4-yl)-, monohydrochloride

Structural Information

Molecular Formula
C30H30ClN3O
SMILES
C1CC(CCN(C1)C/C=C/C2=CC=CC=C2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H30ClN3O/c31-25-16-14-24(15-17-25)22-29-27-12-4-5-13-28(27)30(35)34(32-29)26-11-7-20-33(21-18-26)19-6-10-23-8-2-1-3-9-23/h1-6,8-10,12-17,26H,7,11,18-22H2/b10-6+
InChIKey
BPHQPZJDEKZAIM-UXBLZVDNSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[(E)-3-phenylprop-2-enyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.20773 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.21501 225.6
[M+Na]+ 506.19695 231.9
[M-H]- 482.20045 233.7
[M+NH4]+ 501.24155 229.7
[M+K]+ 522.17089 225.7
[M+H-H2O]+ 466.20499 211.1
[M+HCOO]- 528.20593 233.8
[M+CH3COO]- 542.22158 230.8
[M+Na-2H]- 504.18240 224.6
[M]+ 483.20718 221.3
[M]- 483.20828 221.3
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.