CID 3079198

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

Structural Information

Molecular Formula
C22H23ClN6O
SMILES
C1CN(CCN1CCCN2C(=O)N3C(=N2)C4=C(C=C(C=C4)Cl)C=N3)C5=CC=CC=C5
InChI
InChI=1S/C22H23ClN6O/c23-18-7-8-20-17(15-18)16-24-29-21(20)25-28(22(29)30)10-4-9-26-11-13-27(14-12-26)19-5-2-1-3-6-19/h1-3,5-8,15-16H,4,9-14H2
InChIKey
ZJGBUJCQUKRFFE-UHFFFAOYSA-N
Compound name
8-chloro-2-[3-(4-phenylpiperazin-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

422.1622 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16948 203.8
[M+Na]+ 445.15142 213.5
[M-H]- 421.15492 206.6
[M+NH4]+ 440.19602 209.5
[M+K]+ 461.12536 203.5
[M+H-H2O]+ 405.15946 189.0
[M+HCOO]- 467.16040 210.7
[M+CH3COO]- 481.17605 210.4
[M+Na-2H]- 443.13687 205.3
[M]+ 422.16165 205.2
[M]- 422.16275 205.2
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.