CID 204612

Brn 1593737

Structural Information

Molecular Formula
C16H13N3O3
SMILES
CC1=NN(C(=O)C2=C1C=CC=C2[N+](=O)[O-])CC3=CC=CC=C3
InChI
InChI=1S/C16H13N3O3/c1-11-13-8-5-9-14(19(21)22)15(13)16(20)18(17-11)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKey
QELUACRNOBXZCM-UHFFFAOYSA-N
Compound name
2-benzyl-4-methyl-8-nitrophthalazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0957 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.102976 165.9
[M+Na]+ 318.084918 174.7
[M-H]- 294.088424 171.5
[M+NH4]+ 313.129523 178.6
[M+K]+ 334.058858 165.6
[M+H-H2O]+ 278.092960 160.6
[M+HCOO]- 340.093901 187.8
[M+CH3COO]- 354.109551 198.5
[M+Na-2H]- 316.070366 174.7
[M]+ 295.09515142 166.1
[M]- 295.09624858 166.1
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

No patent data available for this compound.