CID 3071207

1,2,4-triazolo(3,4-a)phthalazine, 6-(1-pyrrolidinyl)-3-(2,4,5-trimethoxyphenyl)-

Structural Information

Molecular Formula
C22H23N5O3
SMILES
COC1=CC(=C(C=C1C2=NN=C3N2N=C(C4=CC=CC=C43)N5CCCC5)OC)OC
InChI
InChI=1S/C22H23N5O3/c1-28-17-13-19(30-3)18(29-2)12-16(17)21-24-23-20-14-8-4-5-9-15(14)22(25-27(20)21)26-10-6-7-11-26/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKey
LIVZPMDYNGEZLM-UHFFFAOYSA-N
Compound name
6-pyrrolidin-1-yl-3-(2,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.18008 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 198.3
[M+Na]+ 428.16930 208.4
[M-H]- 404.17280 204.7
[M+NH4]+ 423.21390 207.7
[M+K]+ 444.14324 202.4
[M+H-H2O]+ 388.17734 186.4
[M+HCOO]- 450.17828 214.1
[M+CH3COO]- 464.19393 207.4
[M+Na-2H]- 426.15475 198.0
[M]+ 405.17953 203.8
[M]- 405.18063 203.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.