CID 16227550

3-{5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl}propanoic acid

Structural Information

Molecular Formula
C12H9F3N2O3
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NN=C(O2)CCC(=O)O
InChI
InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-1-2-7(6-8)11-17-16-9(20-11)4-5-10(18)19/h1-3,6H,4-5H2,(H,18,19)
InChIKey
LYDRUDYVVJYTDJ-UHFFFAOYSA-N
Compound name
3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.05652 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.063796 158.1
[M+Na]+ 309.045738 167.3
[M-H]- 285.049244 158.2
[M+NH4]+ 304.090343 170.7
[M+K]+ 325.019678 164.5
[M+H-H2O]+ 269.053780 147.9
[M+HCOO]- 331.054721 173.8
[M+CH3COO]- 345.070371 195.1
[M+Na-2H]- 307.031186 161.4
[M]+ 286.05597142 156.8
[M]- 286.05706858 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.