CID 3079201

1,2,4-triazolo(3,4-a)phthalazin-3(2h)-one, 2-(4-nitrophenyl)-

Structural Information

Molecular Formula
C15H9N5O3
SMILES
C1=CC=C2C(=C1)C=NN3C2=NN(C3=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C15H9N5O3/c21-15-18(11-5-7-12(8-6-11)20(22)23)17-14-13-4-2-1-3-10(13)9-16-19(14)15/h1-9H
InChIKey
FTPUWLCLQKPVPT-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)-[1,2,4]triazolo[3,4-a]phthalazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.07053 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.07781 166.0
[M+Na]+ 330.05975 176.7
[M-H]- 306.06325 170.9
[M+NH4]+ 325.10435 177.9
[M+K]+ 346.03369 166.8
[M+H-H2O]+ 290.06779 159.7
[M+HCOO]- 352.06873 187.1
[M+CH3COO]- 366.08438 198.9
[M+Na-2H]- 328.04520 176.8
[M]+ 307.06998 167.4
[M]- 307.07108 167.4
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

No patent data available for this compound.