CID 4983517

1-(2,5-dimethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxylic acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC1=CC(=C(C=C1)C)N2C(=O)CCC(=N2)C(=O)O
InChI
InChI=1S/C13H14N2O3/c1-8-3-4-9(2)11(7-8)15-12(16)6-5-10(14-15)13(17)18/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKey
LJNTYZHNCGYZPX-UHFFFAOYSA-N
Compound name
1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

246.10045 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.107726 154.5
[M+Na]+ 269.089668 162.9
[M-H]- 245.093174 157.6
[M+NH4]+ 264.134273 168.6
[M+K]+ 285.063608 159.5
[M+H-H2O]+ 229.097710 146.4
[M+HCOO]- 291.098651 172.2
[M+CH3COO]- 305.114301 192.7
[M+Na-2H]- 267.075116 156.7
[M]+ 246.09990142 153.4
[M]- 246.10099858 153.4
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.