CID 28604629

4-(3,5-dimethyl-1h-pyrazol-1-yl)-3-fluorobenzoic acid

Structural Information

Molecular Formula
C12H11FN2O2
SMILES
CC1=CC(=NN1C2=C(C=C(C=C2)C(=O)O)F)C
InChI
InChI=1S/C12H11FN2O2/c1-7-5-8(2)15(14-7)11-4-3-9(12(16)17)6-10(11)13/h3-6H,1-2H3,(H,16,17)
InChIKey
BWDANXPJRCVMOB-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.08046 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08774 148.7
[M+Na]+ 257.06968 159.3
[M-H]- 233.07318 151.4
[M+NH4]+ 252.11428 165.5
[M+K]+ 273.04362 155.4
[M+H-H2O]+ 217.07772 140.5
[M+HCOO]- 279.07866 169.0
[M+CH3COO]- 293.09431 190.1
[M+Na-2H]- 255.05513 150.2
[M]+ 234.07991 149.1
[M]- 234.08101 149.1
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.