CID 63942865

3-[3-(trifluoromethyl)-1h-pyrazol-1-yl]benzoic acid

Structural Information

Molecular Formula
C11H7F3N2O2
SMILES
C1=CC(=CC(=C1)N2C=CC(=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)9-4-5-16(15-9)8-3-1-2-7(6-8)10(17)18/h1-6H,(H,17,18)
InChIKey
VWSHMDJRQAOWGN-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
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 150.2
[M+Na]+ 279.03518 159.9
[M-H]- 255.03868 149.9
[M+NH4]+ 274.07978 165.5
[M+K]+ 295.00912 155.8
[M+H-H2O]+ 239.04322 140.3
[M+HCOO]- 301.04416 167.0
[M+CH3COO]- 315.05981 189.9
[M+Na-2H]- 277.02063 153.3
[M]+ 256.04541 146.5
[M]- 256.04651 146.5
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

patents stripe