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 162.6
[M+Na]+ 344.00204 173.8
[M-H]- 320.00554 161.2
[M+NH4]+ 339.04664 175.0
[M+K]+ 359.97598 168.1
[M+H-H2O]+ 304.01008 152.6
[M+HCOO]- 366.01102 172.3
[M+CH3COO]- 380.02667 200.6
[M+Na-2H]- 341.98749 163.1
[M]+ 321.01227 161.5
[M]- 321.01337 161.5
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.