CID 43331620

1-[2-(trifluoromethyl)phenyl]-1h-pyrazole-3-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.04596 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.053236 150.2
[M+Na]+ 279.035178 159.9
[M-H]- 255.038684 149.9
[M+NH4]+ 274.079783 165.5
[M+K]+ 295.009118 155.8
[M+H-H2O]+ 239.043220 140.3
[M+HCOO]- 301.044161 167.0
[M+CH3COO]- 315.059811 189.9
[M+Na-2H]- 277.020626 153.3
[M]+ 256.04541142 146.5
[M]- 256.04650858 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