CID 55730

1-butanol, 4-((3-(4-methoxyphenyl)-1,2,4-triazolo(3,4-a)phthalazin-6-yl)oxy)-

Structural Information

Molecular Formula
C20H20N4O3
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2N=C(C4=CC=CC=C43)OCCCCO
InChI
InChI=1S/C20H20N4O3/c1-26-15-10-8-14(9-11-15)18-21-22-19-16-6-2-3-7-17(16)20(23-24(18)19)27-13-5-4-12-25/h2-3,6-11,25H,4-5,12-13H2,1H3
InChIKey
KSSFHCNIFAXDCU-UHFFFAOYSA-N
Compound name
4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxy]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

364.15353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.160806 187.3
[M+Na]+ 387.142748 197.4
[M-H]- 363.146254 189.9
[M+NH4]+ 382.187353 197.4
[M+K]+ 403.116688 190.8
[M+H-H2O]+ 347.150790 176.1
[M+HCOO]- 409.151731 204.6
[M+CH3COO]- 423.167381 196.8
[M+Na-2H]- 385.128196 192.7
[M]+ 364.15298142 193.7
[M]- 364.15407858 193.7
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