CID 3079199

1,2,4-triazolo(3,4-a)phthalazin-3(2h)-one, 8-chloro-2-(3-(4-(3-chlorophenyl)-1-piperazinyl)-propyl)-

Structural Information

Molecular Formula
C22H22Cl2N6O
SMILES
C1CN(CCN1CCCN2C(=O)N3C(=N2)C4=C(C=C(C=C4)Cl)C=N3)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C22H22Cl2N6O/c23-17-3-1-4-19(14-17)28-11-9-27(10-12-28)7-2-8-29-22(31)30-21(26-29)20-6-5-18(24)13-16(20)15-25-30/h1,3-6,13-15H,2,7-12H2
InChIKey
GMPPOJPVSWYBBR-UHFFFAOYSA-N
Compound name
8-chloro-2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[3,4-a]phthalazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.1232 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.13048 208.7
[M+Na]+ 479.11242 219.3
[M-H]- 455.11592 210.9
[M+NH4]+ 474.15702 213.8
[M+K]+ 495.08636 209.2
[M+H-H2O]+ 439.12046 193.8
[M+HCOO]- 501.12140 210.4
[M+CH3COO]- 515.13705 214.8
[M+Na-2H]- 477.09787 208.7
[M]+ 456.12265 211.7
[M]- 456.12375 211.7
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.