CID 1472632

Ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate

Structural Information

Molecular Formula
C12H9F3N2O3
SMILES
CCOC(=O)C1=NC(=NO1)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-16-9(17-20-10)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3
InChIKey
KTMKXCWXRJXHAM-UHFFFAOYSA-N
Compound name
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.05652 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06380 157.9
[M+Na]+ 309.04574 167.8
[M-H]- 285.04924 159.5
[M+NH4]+ 304.09034 171.4
[M+K]+ 325.01968 165.8
[M+H-H2O]+ 269.05378 147.6
[M+HCOO]- 331.05472 175.2
[M+CH3COO]- 345.07037 196.9
[M+Na-2H]- 307.03119 161.7
[M]+ 286.05597 158.4
[M]- 286.05707 158.4
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.