CID 406114

87540-94-1

Structural Information

Molecular Formula
C16H12N4O2
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2NC(=O)C4=CC=CC=C43
InChI
InChI=1S/C16H12N4O2/c1-22-11-8-6-10(7-9-11)14-17-18-15-12-4-2-3-5-13(12)16(21)19-20(14)15/h2-9H,1H3,(H,19,21)
InChIKey
IJIKKYUDVPQLGL-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-5H-[1,2,4]triazolo[3,4-a]phthalazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

292.09604 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10332 166.8
[M+Na]+ 315.08526 179.4
[M-H]- 291.08876 170.2
[M+NH4]+ 310.12986 180.1
[M+K]+ 331.05920 172.3
[M+H-H2O]+ 275.09330 156.7
[M+HCOO]- 337.09424 185.6
[M+CH3COO]- 351.10989 178.3
[M+Na-2H]- 313.07071 174.1
[M]+ 292.09549 170.0
[M]- 292.09659 170.0
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