CID 43348636

2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4,5-dihydro-1h-pyrazol-3-yl}acetic acid

Structural Information

Molecular Formula
C11H7ClF3N3O3
SMILES
C1C(=NN(C1=O)C2=C(C=C(C=N2)C(F)(F)F)Cl)CC(=O)O
InChI
InChI=1S/C11H7ClF3N3O3/c12-7-1-5(11(13,14)15)4-16-10(7)18-8(19)2-6(17-18)3-9(20)21/h1,4H,2-3H2,(H,20,21)
InChIKey
TVHIZACBZFKAKL-UHFFFAOYSA-N
Compound name
2-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-oxo-4H-pyrazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.01282 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02010 166.8
[M+Na]+ 344.00204 175.2
[M+NH4]+ 339.04664 169.4
[M+K]+ 359.97598 173.6
[M-H]- 320.00554 161.6
[M+Na-2H]- 341.98749 168.8
[M]+ 321.01227 166.2
[M]- 321.01337 166.2
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

No patent data available for this compound.