CID 3718379

618383-45-2

Structural Information

Molecular Formula
C11H7F3N2O2
SMILES
C1=CC(=CC=C1C2=C(C=NN2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-6(2-4-7)9-8(10(17)18)5-15-16-9/h1-5H,(H,15,16)(H,17,18)
InChIKey
BOWZHWWJQMJYIP-UHFFFAOYSA-N
Compound name
5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.04596 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.05324 150.6
[M+Na]+ 279.03518 159.8
[M-H]- 255.03868 148.9
[M+NH4]+ 274.07978 165.1
[M+K]+ 295.00912 154.9
[M+H-H2O]+ 239.04322 141.0
[M+HCOO]- 301.04416 165.9
[M+CH3COO]- 315.05981 187.5
[M+Na-2H]- 277.02063 153.3
[M]+ 256.04541 145.1
[M]- 256.04651 145.1
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.