CID 86715228

1591827-52-9

Structural Information

Molecular Formula
C6H5ClN2O3
SMILES
COC(=O)C1=NNC(=O)C(=C1)Cl
InChI
InChI=1S/C6H5ClN2O3/c1-12-6(11)4-2-3(7)5(10)9-8-4/h2H,1H3,(H,9,10)
InChIKey
XXFSSYGANWHFFH-UHFFFAOYSA-N
Compound name
methyl 5-chloro-6-oxo-1H-pyridazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

187.99887 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.00615 131.0
[M+Na]+ 210.98809 142.1
[M-H]- 186.99159 131.4
[M+NH4]+ 206.03269 148.5
[M+K]+ 226.96203 138.7
[M+H-H2O]+ 170.99613 125.2
[M+HCOO]- 232.99707 147.9
[M+CH3COO]- 247.01272 175.9
[M+Na-2H]- 208.97354 137.4
[M]+ 187.99832 133.8
[M]- 187.99942 133.8
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

patents stripe