CID 3079197

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

Structural Information

Molecular Formula
C21H21ClN6O
SMILES
C1CN(CCN1CCN2C(=O)N3C(=N2)C4=C(C=C(C=C4)Cl)C=N3)C5=CC=CC=C5
InChI
InChI=1S/C21H21ClN6O/c22-17-6-7-19-16(14-17)15-23-28-20(19)24-27(21(28)29)13-10-25-8-11-26(12-9-25)18-4-2-1-3-5-18/h1-7,14-15H,8-13H2
InChIKey
MOABCSGQJGXIAF-UHFFFAOYSA-N
Compound name
8-chloro-2-[2-(4-phenylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[3,4-a]phthalazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.14655 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.15383 199.6
[M+Na]+ 431.13577 209.8
[M-H]- 407.13927 202.7
[M+NH4]+ 426.18037 205.9
[M+K]+ 447.10971 200.1
[M+H-H2O]+ 391.14381 185.1
[M+HCOO]- 453.14475 206.9
[M+CH3COO]- 467.16040 206.7
[M+Na-2H]- 429.12122 201.7
[M]+ 408.14600 200.8
[M]- 408.14710 200.8
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.