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 198.5
[M+Na]+ 429.15332 207.6
[M-H]- 405.15682 202.2
[M+NH4]+ 424.19792 207.2
[M+K]+ 445.12726 202.2
[M+H-H2O]+ 389.16136 186.5
[M+HCOO]- 451.16230 215.8
[M+CH3COO]- 465.17795 207.4
[M+Na-2H]- 427.13877 202.2
[M]+ 406.16355 207.1
[M]- 406.16465 207.1
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