CID 50989662

3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

C1COCC1C2=NC(=NO2)C3=CC(=CC=C3)N

InChI

InChI=1S/C12H13N3O2/c13-10-3-1-2-8(6-10)11-14-12(17-15-11)9-4-5-16-7-9/h1-3,6,9H,4-5,7,13H2

InChIKey

HLULASBAAAEZMB-UHFFFAOYSA-N

Compound name

3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 1.2
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]+	232.108046	148.7
[M+Na]+	254.089988	156.4
[M-H]-	230.093494	157.1
[M+NH4]+	249.134593	164.0
[M+K]+	270.063928	155.4
[M+H-H2O]+	214.098030	140.8
[M+HCOO]-	276.098971	170.2
[M+CH3COO]-	290.114621	161.6
[M+Na-2H]-	252.075436	152.0
[M]+	231.10022142	147.6
[M]-	231.10131858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.