CID 21807087

2095409-84-8

Structural Information

Molecular Formula

C₉H₆N₂O₃

SMILES

C1=CC=C(C=C1)C2=NC(=NO2)C(=O)O

InChI

InChI=1S/C9H6N2O3/c12-9(13)7-10-8(14-11-7)6-4-2-1-3-5-6/h1-5H,(H,12,13)

InChIKey

FBWZBUNNSOZSSJ-UHFFFAOYSA-N

Compound name

5-phenyl-1,2,4-oxadiazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 190.03784 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]+	191.04512	137.3
[M+Na]+	213.02706	150.3
[M+NH4]+	208.07166	144.2
[M+K]+	229.00100	147.8
[M-H]-	189.03056	139.8
[M+Na-2H]-	211.01251	144.4
[M]+	190.03729	139.7
[M]-	190.03839	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe