CID 25180854

1092400-82-2

Structural Information

Molecular Formula

C₁₀H₅F₃N₂O₃

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=NOC(=N2)C(F)(F)F

InChI

InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h1-4H,(H,16,17)

InChIKey

ZTOAUVQUTVRHBJ-UHFFFAOYSA-N

Compound name

3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 258.02524 Da
Monoisotopic Mass: 2.2
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]+	259.03252	148.6
[M+Na]+	281.01446	158.8
[M-H]-	257.01796	149.1
[M+NH4]+	276.05906	162.4
[M+K]+	296.98840	156.4
[M+H-H2O]+	241.02250	138.9
[M+HCOO]-	303.02344	165.1
[M+CH3COO]-	317.03909	189.1
[M+Na-2H]-	278.99991	153.0
[M]+	258.02469	146.6
[M]-	258.02579	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe