CID 28606330

5-ethyl-1-(4-fluorophenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11FN2O2
SMILES
CCC1=C(C=NN1C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C12H11FN2O2/c1-2-11-10(12(16)17)7-14-15(11)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,16,17)
InChIKey
VANLYNHVFHDWCT-UHFFFAOYSA-N
Compound name
5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.08046 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.087736 149.0
[M+Na]+ 257.069678 158.7
[M-H]- 233.073184 151.3
[M+NH4]+ 252.114283 165.5
[M+K]+ 273.043618 154.8
[M+H-H2O]+ 217.077720 140.4
[M+HCOO]- 279.078661 169.3
[M+CH3COO]- 293.094311 188.9
[M+Na-2H]- 255.055126 151.2
[M]+ 234.07991142 149.0
[M]- 234.08100858 149.0
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.