CID 3066453

110406-39-8

Structural Information

Molecular Formula
C25H30ClN3O3
SMILES
C1CC(CCN(C1)CCOCCO)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H30ClN3O3/c26-20-9-7-19(8-10-20)18-24-22-5-1-2-6-23(22)25(31)29(27-24)21-4-3-12-28(13-11-21)14-16-32-17-15-30/h1-2,5-10,21,30H,3-4,11-18H2
InChIKey
DCISOZTVFDIVCR-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methyl]-2-[1-[2-(2-hydroxyethoxy)ethyl]azepan-4-yl]phthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.19757 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.20485 211.4
[M+Na]+ 478.18679 217.3
[M-H]- 454.19029 216.2
[M+NH4]+ 473.23139 216.6
[M+K]+ 494.16073 214.2
[M+H-H2O]+ 438.19483 198.7
[M+HCOO]- 500.19577 219.2
[M+CH3COO]- 514.21142 217.3
[M+Na-2H]- 476.17224 211.2
[M]+ 455.19702 210.0
[M]- 455.19812 210.0
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.