CID 4962070

6-methyl-1-(2-nitrophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid

Structural Information

Molecular Formula
C12H9N3O5
SMILES
CC1=CC(=O)C(=NN1C2=CC=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C12H9N3O5/c1-7-6-10(16)11(12(17)18)13-14(7)8-4-2-3-5-9(8)15(19)20/h2-6H,1H3,(H,17,18)
InChIKey
JOZVCXWVVHEUMP-UHFFFAOYSA-N
Compound name
6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

275.05423 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.061506 155.5
[M+Na]+ 298.043448 164.2
[M-H]- 274.046954 159.5
[M+NH4]+ 293.088053 167.3
[M+K]+ 314.017388 156.9
[M+H-H2O]+ 258.051490 151.4
[M+HCOO]- 320.052431 177.3
[M+CH3COO]- 334.068081 190.2
[M+Na-2H]- 296.028896 162.1
[M]+ 275.05368142 155.3
[M]- 275.05477858 155.3
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

No patent data available for this compound.