CID 3066471

110406-48-9

Structural Information

Molecular Formula
C30H31ClFN3O
SMILES
C1CC(CCN(C1)CCCC2=CC=C(C=C2)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H31ClFN3O/c31-24-13-9-23(10-14-24)21-29-27-7-1-2-8-28(27)30(36)35(33-29)26-6-4-19-34(20-17-26)18-3-5-22-11-15-25(32)16-12-22/h1-2,7-16,26H,3-6,17-21H2
InChIKey
JLTHWGMQOSWTQF-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[3-(4-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.21396 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22124 227.8
[M+Na]+ 526.20318 234.7
[M-H]- 502.20668 234.9
[M+NH4]+ 521.24778 231.4
[M+K]+ 542.17712 228.7
[M+H-H2O]+ 486.21122 212.5
[M+HCOO]- 548.21216 234.9
[M+CH3COO]- 562.22781 232.8
[M+Na-2H]- 524.18863 225.7
[M]+ 503.21341 223.9
[M]- 503.21451 223.9
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.