CID 167740489

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

Structural Information

Molecular Formula
C12H9F3N2O3
SMILES
CC(C1=CC=C(C=C1)C2=NOC(=N2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H9F3N2O3/c1-6(10(18)19)7-2-4-8(5-3-7)9-16-11(20-17-9)12(13,14)15/h2-6H,1H3,(H,18,19)
InChIKey
GEZWINOQBPCIOX-UHFFFAOYSA-N
Compound name
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.05652 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.063796 157.7
[M+Na]+ 309.045738 166.7
[M-H]- 285.049244 158.1
[M+NH4]+ 304.090343 170.3
[M+K]+ 325.019678 164.4
[M+H-H2O]+ 269.053780 147.8
[M+HCOO]- 331.054721 172.5
[M+CH3COO]- 345.070371 196.0
[M+Na-2H]- 307.031186 160.0
[M]+ 286.05597142 155.8
[M]- 286.05706858 155.8
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

No patent data available for this compound.