CID 62926193

1406216-86-1

Structural Information

Molecular Formula
C11H7F3N2O3
SMILES
C1=CC(=CC=C1C2=NC(=NO2)CC(F)(F)F)C(=O)O
InChI
InChI=1S/C11H7F3N2O3/c12-11(13,14)5-8-15-9(19-16-8)6-1-3-7(4-2-6)10(17)18/h1-4H,5H2,(H,17,18)
InChIKey
NQUPJTWPUZCXER-UHFFFAOYSA-N
Compound name
4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

272.04086 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04814 153.3
[M+Na]+ 295.03008 163.1
[M-H]- 271.03358 153.7
[M+NH4]+ 290.07468 166.6
[M+K]+ 311.00402 160.5
[M+H-H2O]+ 255.03812 143.4
[M+HCOO]- 317.03906 169.5
[M+CH3COO]- 331.05471 192.1
[M+Na-2H]- 293.01553 157.2
[M]+ 272.04031 151.7
[M]- 272.04141 151.7
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

patents stripe