CID 3071232

Butanoic acid, 4-((3-(4-methoxyphenyl)-1,2,4-triazolo(3,4-a)phthalazin-6-yl)oxy)-, ethyl ester

Structural Information

Molecular Formula
C22H22N4O4
SMILES
CCOC(=O)CCCOC1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=C(C=C4)OC
InChI
InChI=1S/C22H22N4O4/c1-3-29-19(27)9-6-14-30-22-18-8-5-4-7-17(18)21-24-23-20(26(21)25-22)15-10-12-16(28-2)13-11-15/h4-5,7-8,10-13H,3,6,9,14H2,1-2H3
InChIKey
SSKODFOYUOPQSR-UHFFFAOYSA-N
Compound name
ethyl 4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

406.1641 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.17138 198.3
[M+Na]+ 429.15332 213.6
[M+NH4]+ 424.19792 203.7
[M+K]+ 445.12726 207.8
[M-H]- 405.15682 200.3
[M+Na-2H]- 427.13877 204.4
[M]+ 406.16355 201.0
[M]- 406.16465 201.0
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

patents stripe