CID 4770379

150649-14-2

Structural Information

Molecular Formula
C11H7F3N2O3
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H7F3N2O3/c12-11(13,14)8-5-9(17)16(15-8)7-3-1-6(2-4-7)10(18)19/h1-4H,5H2,(H,18,19)
InChIKey
YZDQDFGZHALOHA-UHFFFAOYSA-N
Compound name
4-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

272.04086 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.048136 153.4
[M+Na]+ 295.030078 163.1
[M-H]- 271.033584 153.2
[M+NH4]+ 290.074683 168.1
[M+K]+ 311.004018 159.3
[M+H-H2O]+ 255.038120 143.8
[M+HCOO]- 317.039061 169.2
[M+CH3COO]- 331.054711 192.8
[M+Na-2H]- 293.015526 155.0
[M]+ 272.04031142 149.4
[M]- 272.04140858 149.4
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