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]+ 275.03865 153.3
[M+Na]+ 297.02059 164.4
[M-H]- 273.02409 149.8
[M+NH4]+ 292.06519 164.5
[M+K]+ 312.99453 159.4
[M+H-H2O]+ 257.02863 142.7
[M+HCOO]- 319.02957 166.9
[M+CH3COO]- 333.04522 190.1
[M+Na-2H]- 295.00604 156.2
[M]+ 274.03082 149.2
[M]- 274.03192 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