CID 54594767

5-(2,3-difluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H4F2N2O3
SMILES
C1=CC(=C(C(=C1)F)F)C2=NC(=NO2)C(=O)O
InChI
InChI=1S/C9H4F2N2O3/c10-5-3-1-2-4(6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15)
InChIKey
FSDGOAGYYVLIRP-UHFFFAOYSA-N
Compound name
5-(2,3-difluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

226.019 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.026276 140.9
[M+Na]+ 249.008218 152.0
[M-H]- 225.011724 143.0
[M+NH4]+ 244.052823 156.3
[M+K]+ 264.982158 149.8
[M+H-H2O]+ 209.016260 131.9
[M+HCOO]- 271.017201 160.4
[M+CH3COO]- 285.032851 184.8
[M+Na-2H]- 246.993666 144.9
[M]+ 226.01845142 140.8
[M]- 226.01954858 140.8
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

patents stripe