CID 28818969

1-(6-oxo-1,6-dihydropyridazin-3-yl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H5F3N4O3
SMILES
C1=CC(=NNC1=O)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H5F3N4O3/c10-9(11,12)7-4(8(18)19)3-13-16(7)5-1-2-6(17)15-14-5/h1-3H,(H,15,17)(H,18,19)
InChIKey
DNQGEDYZDOTXLO-UHFFFAOYSA-N
Compound name
1-(6-oxo-1H-pyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

274.03137 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.038646 153.3
[M+Na]+ 297.020588 164.4
[M-H]- 273.024094 149.8
[M+NH4]+ 292.065193 164.5
[M+K]+ 312.994528 159.4
[M+H-H2O]+ 257.028630 142.7
[M+HCOO]- 319.029571 166.9
[M+CH3COO]- 333.045221 190.1
[M+Na-2H]- 295.006036 156.2
[M]+ 274.03082142 149.2
[M]- 274.03191858 149.2
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