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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.048136	153.3
[M+Na]+	295.030078	163.1
[M-H]-	271.033584	153.7
[M+NH4]+	290.074683	166.6
[M+K]+	311.004018	160.5
[M+H-H2O]+	255.038120	143.4
[M+HCOO]-	317.039061	169.5
[M+CH3COO]-	331.054711	192.1
[M+Na-2H]-	293.015526	157.2
[M]+	272.04031142	151.7
[M]-	272.04140858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe