CID 16227833

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

Structural Information

Molecular Formula
C12H9F3N2O3
SMILES
COC1=CN(N=C1C(=O)O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O3/c1-20-9-6-17(16-10(9)11(18)19)8-4-2-3-7(5-8)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKey
QLQJQGAAFKMHKM-UHFFFAOYSA-N
Compound name
4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.05652 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06380 164.3
[M+Na]+ 309.04574 172.7
[M+NH4]+ 304.09034 167.6
[M+K]+ 325.01968 170.9
[M-H]- 285.04924 160.1
[M+Na-2H]- 307.03119 167.4
[M]+ 286.05597 163.8
[M]- 286.05707 163.8
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.