CID 3066528

110425-23-5

Structural Information

Molecular Formula
C31H34ClN3O
SMILES
CC1=CC=C(C=C1)CCCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C31H34ClN3O/c1-23-10-12-24(13-11-23)6-4-19-34-20-5-7-27(18-21-34)35-31(36)29-9-3-2-8-28(29)30(33-35)22-25-14-16-26(32)17-15-25/h2-3,8-17,27H,4-7,18-22H2,1H3
InChIKey
NSXDTOYQGAFLRI-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-methylphenyl)propyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.23904 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.24632 230.4
[M+Na]+ 522.22826 236.7
[M-H]- 498.23176 238.7
[M+NH4]+ 517.27286 234.2
[M+K]+ 538.20220 231.1
[M+H-H2O]+ 482.23630 215.8
[M+HCOO]- 544.23724 238.1
[M+CH3COO]- 558.25289 235.5
[M+Na-2H]- 520.21371 228.3
[M]+ 499.23849 227.6
[M]- 499.23959 227.6
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.