CID 59406771

3-(6-oxo-1,6-dihydropyridazin-3-yl)benzoic acid

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=NNC(=O)C=C2
InChI
InChI=1S/C11H8N2O3/c14-10-5-4-9(12-13-10)7-2-1-3-8(6-7)11(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKey
IMULAIHAPXPJIG-UHFFFAOYSA-N
Compound name
3-(6-oxo-1H-pyridazin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

216.0535 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06078 144.0
[M+Na]+ 239.04272 153.0
[M-H]- 215.04622 146.1
[M+NH4]+ 234.08732 158.2
[M+K]+ 255.01666 148.6
[M+H-H2O]+ 199.05076 136.0
[M+HCOO]- 261.05170 163.7
[M+CH3COO]- 275.06735 181.2
[M+Na-2H]- 237.02817 150.2
[M]+ 216.05295 142.4
[M]- 216.05405 142.4
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

patents stripe