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 164.3
[M+Na]+ 318.08492 181.8
[M+NH4]+ 313.12952 172.1
[M+K]+ 334.05886 176.3
[M-H]- 294.08842 169.8
[M+Na-2H]- 316.07037 173.3
[M]+ 295.09515 168.4
[M]- 295.09625 168.4
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.