CID 57131

Af 521

Structural Information

Molecular Formula

C₁₃H₁₇N₃O

SMILES

CCN(CC)CC1=NC(=NO1)C2=CC=CC=C2

InChI

InChI=1S/C13H17N3O/c1-3-16(4-2)10-12-14-13(15-17-12)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

InChIKey

WBUNNBSMSHEHOH-UHFFFAOYSA-N

Compound name

N-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 231.13716 Da
Monoisotopic Mass: 2.4
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]+	232.144436	153.1
[M+Na]+	254.126378	160.4
[M-H]-	230.129884	159.1
[M+NH4]+	249.170983	169.1
[M+K]+	270.100318	159.4
[M+H-H2O]+	214.134420	144.0
[M+HCOO]-	276.135361	176.8
[M+CH3COO]-	290.151011	195.7
[M+Na-2H]-	252.111826	158.8
[M]+	231.13661142	156.6
[M]-	231.13770858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe