CID 200457

2096-46-0

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CC1=C(C(=O)C(=NN1O)C)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c1-3-6(10)5(9(12)13)4(2)8(11)7-3/h11H,1-2H3
InChIKey
SAXLWTGEIJIPAS-UHFFFAOYSA-N
Compound name
1-hydroxy-3,6-dimethyl-5-nitropyridazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.04366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 132.0
[M+Na]+ 208.03288 142.9
[M-H]- 184.03638 133.4
[M+NH4]+ 203.07748 148.5
[M+K]+ 224.00682 137.1
[M+H-H2O]+ 168.04092 130.3
[M+HCOO]- 230.04186 155.3
[M+CH3COO]- 244.05751 174.0
[M+Na-2H]- 206.01833 140.2
[M]+ 185.04311 132.4
[M]- 185.04421 132.4
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.