CID 3066451

110406-37-6

Structural Information

Molecular Formula
C25H28ClN3O
SMILES
C1CC(CCN(C1)CC2CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H28ClN3O/c26-20-11-9-18(10-12-20)16-24-22-5-1-2-6-23(22)25(30)29(27-24)21-4-3-14-28(15-13-21)17-19-7-8-19/h1-2,5-6,9-12,19,21H,3-4,7-8,13-17H2
InChIKey
MKGLWXSTELRZSZ-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-(cyclopropylmethyl)azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.19208 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.19936 204.8
[M+Na]+ 444.18130 212.5
[M-H]- 420.18480 213.1
[M+NH4]+ 439.22590 207.5
[M+K]+ 460.15524 208.1
[M+H-H2O]+ 404.18934 192.3
[M+HCOO]- 466.19028 214.5
[M+CH3COO]- 480.20593 211.2
[M+Na-2H]- 442.16675 204.3
[M]+ 421.19153 202.8
[M]- 421.19263 202.8
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.