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]+ 247.10773 154.5
[M+Na]+ 269.08967 162.9
[M-H]- 245.09317 157.6
[M+NH4]+ 264.13427 168.6
[M+K]+ 285.06361 159.5
[M+H-H2O]+ 229.09771 146.4
[M+HCOO]- 291.09865 172.2
[M+CH3COO]- 305.11430 192.7
[M+Na-2H]- 267.07512 156.7
[M]+ 246.09990 153.4
[M]- 246.10100 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.