CID 3525223

5-nitro-2,3-dihydrophthalazine-1,4-dione

Structural Information

Molecular Formula
C8H5N3O4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)NNC2=O
InChI
InChI=1S/C8H5N3O4/c12-7-4-2-1-3-5(11(14)15)6(4)8(13)10-9-7/h1-3H,(H,9,12)(H,10,13)
InChIKey
YVOBBFQJMOGQOU-UHFFFAOYSA-N
Compound name
5-nitro-2,3-dihydrophthalazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

148
Patents

207.028 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.03528 135.5
[M+Na]+ 230.01722 145.4
[M-H]- 206.02072 135.9
[M+NH4]+ 225.06182 150.8
[M+K]+ 245.99116 137.0
[M+H-H2O]+ 190.02526 133.3
[M+HCOO]- 252.02620 156.5
[M+CH3COO]- 266.04185 173.1
[M+Na-2H]- 228.00267 146.3
[M]+ 207.02745 132.5
[M]- 207.02855 132.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe