CID 3071227

1,2,4-triazolo(3,4-a)phthalazine, 6-ethoxy-3-(2,4,5-triethoxyphenyl)-

Structural Information

Molecular Formula
C23H26N4O4
SMILES
CCOC1=CC(=C(C=C1C2=NN=C3N2N=C(C4=CC=CC=C43)OCC)OCC)OCC
InChI
InChI=1S/C23H26N4O4/c1-5-28-18-14-20(30-7-3)19(29-6-2)13-17(18)22-25-24-21-15-11-9-10-12-16(15)23(31-8-4)26-27(21)22/h9-14H,5-8H2,1-4H3
InChIKey
CDXLGMNFQDDAHG-UHFFFAOYSA-N
Compound name
6-ethoxy-3-(2,4,5-triethoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1954 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20268 205.7
[M+Na]+ 445.18462 216.1
[M-H]- 421.18812 209.8
[M+NH4]+ 440.22922 214.4
[M+K]+ 461.15856 210.6
[M+H-H2O]+ 405.19266 193.7
[M+HCOO]- 467.19360 223.3
[M+CH3COO]- 481.20925 229.6
[M+Na-2H]- 443.17007 208.3
[M]+ 422.19485 216.8
[M]- 422.19595 216.8
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.