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

5
Patents

364.15353 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.16081 187.3
[M+Na]+ 387.14275 197.4
[M-H]- 363.14625 189.9
[M+NH4]+ 382.18735 197.4
[M+K]+ 403.11669 190.8
[M+H-H2O]+ 347.15079 176.1
[M+HCOO]- 409.15173 204.6
[M+CH3COO]- 423.16738 196.8
[M+Na-2H]- 385.12820 192.7
[M]+ 364.15298 193.7
[M]- 364.15408 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