CID 53429625

Ac3056

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₃

SMILES

CCC1=NC(=NO1)C2=CC(=CC=C2)C(=O)OCC

InChI

InChI=1S/C13H14N2O3/c1-3-11-14-12(15-18-11)9-6-5-7-10(8-9)13(16)17-4-2/h5-8H,3-4H2,1-2H3

InChIKey

YKLAIEJAARWSHQ-UHFFFAOYSA-N

Compound name

ethyl 3-(5-ethyl-1,2,4-oxadiazol-3-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 0
Patents: 246.10045 Da
Monoisotopic Mass: 2.9
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]+	247.10773	154.3
[M+Na]+	269.08967	163.1
[M-H]-	245.09317	159.5
[M+NH4]+	264.13427	169.5
[M+K]+	285.06361	161.8
[M+H-H2O]+	229.09771	146.0
[M+HCOO]-	291.09865	176.1
[M+CH3COO]-	305.11430	192.0
[M+Na-2H]-	267.07512	158.3
[M]+	246.09990	159.0
[M]-	246.10100	159.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.