CID 4962738

6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxylic acid

Structural Information

Molecular Formula
C13H9F3N2O3
SMILES
CC1=CC(=O)C(=NN1C2=CC=CC(=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H9F3N2O3/c1-7-5-10(19)11(12(20)21)17-18(7)9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,20,21)
InChIKey
XINSQSOKQMDVOU-UHFFFAOYSA-N
Compound name
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

298.05652 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06380 161.5
[M+Na]+ 321.04574 172.5
[M-H]- 297.04924 161.5
[M+NH4]+ 316.09034 173.6
[M+K]+ 337.01968 167.6
[M+H-H2O]+ 281.05378 150.9
[M+HCOO]- 343.05472 177.1
[M+CH3COO]- 357.07037 200.0
[M+Na-2H]- 319.03119 164.6
[M]+ 298.05597 159.2
[M]- 298.05707 159.2
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

patents stripe