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

27
Patents

187.99887 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.006146 131.0
[M+Na]+ 210.988088 142.1
[M-H]- 186.991594 131.4
[M+NH4]+ 206.032693 148.5
[M+K]+ 226.962028 138.7
[M+H-H2O]+ 170.996130 125.2
[M+HCOO]- 232.997071 147.9
[M+CH3COO]- 247.012721 175.9
[M+Na-2H]- 208.973536 137.4
[M]+ 187.99832142 133.8
[M]- 187.99941858 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