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]+ 287.06380 157.7
[M+Na]+ 309.04574 166.7
[M-H]- 285.04924 158.1
[M+NH4]+ 304.09034 170.3
[M+K]+ 325.01968 164.4
[M+H-H2O]+ 269.05378 147.8
[M+HCOO]- 331.05472 172.5
[M+CH3COO]- 345.07037 196.0
[M+Na-2H]- 307.03119 160.0
[M]+ 286.05597 155.8
[M]- 286.05707 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.