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 157.6
[M+Na]+ 309.04574 167.6
[M-H]- 285.04924 157.6
[M+NH4]+ 304.09034 171.9
[M+K]+ 325.01968 164.0
[M+H-H2O]+ 269.05378 147.7
[M+HCOO]- 331.05472 174.3
[M+CH3COO]- 345.07037 196.2
[M+Na-2H]- 307.03119 159.7
[M]+ 286.05597 156.1
[M]- 286.05707 156.1
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.