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)-2-pyridinyl]-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]+ 322.020096 162.6
[M+Na]+ 344.002038 173.8
[M-H]- 320.005544 161.2
[M+NH4]+ 339.046643 175.0
[M+K]+ 359.975978 168.1
[M+H-H2O]+ 304.010080 152.6
[M+HCOO]- 366.011021 172.3
[M+CH3COO]- 380.026671 200.6
[M+Na-2H]- 341.987486 163.1
[M]+ 321.01227142 161.5
[M]- 321.01336858 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.