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]+ 287.06380 158.1
[M+Na]+ 309.04574 167.3
[M-H]- 285.04924 158.2
[M+NH4]+ 304.09034 170.7
[M+K]+ 325.01968 164.5
[M+H-H2O]+ 269.05378 147.9
[M+HCOO]- 331.05472 173.8
[M+CH3COO]- 345.07037 195.1
[M+Na-2H]- 307.03119 161.4
[M]+ 286.05597 156.8
[M]- 286.05707 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.