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]+ 296.10298 165.9
[M+Na]+ 318.08492 174.7
[M-H]- 294.08842 171.5
[M+NH4]+ 313.12952 178.6
[M+K]+ 334.05886 165.6
[M+H-H2O]+ 278.09296 160.6
[M+HCOO]- 340.09390 187.8
[M+CH3COO]- 354.10955 198.5
[M+Na-2H]- 316.07037 174.7
[M]+ 295.09515 166.1
[M]- 295.09625 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.