CID 52987851

1245643-72-4

Structural Information

Molecular Formula
C6H5F3N2O3
SMILES
CCOC(=O)C1=NC(=NO1)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(11-14-3)6(7,8)9/h2H2,1H3
InChIKey
NTPSWYWOOBXDNT-UHFFFAOYSA-N
Compound name
ethyl 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.02522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.03250 136.0
[M+Na]+ 233.01444 146.1
[M-H]- 209.01794 134.3
[M+NH4]+ 228.05904 152.7
[M+K]+ 248.98838 146.4
[M+H-H2O]+ 193.02248 127.2
[M+HCOO]- 255.02342 153.9
[M+CH3COO]- 269.03907 182.1
[M+Na-2H]- 230.99989 141.5
[M]+ 210.02467 136.3
[M]- 210.02577 136.3
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.