CID 155820185

2567498-83-1

Structural Information

Molecular Formula

C₉H₁₃N₃O₃

SMILES

COC(=O)CCC1=NC(=NO1)C2CNC2

InChI

InChI=1S/C9H13N3O3/c1-14-8(13)3-2-7-11-9(12-15-7)6-4-10-5-6/h6,10H,2-5H2,1H3

InChIKey

XAJJPNMYHSBGTM-UHFFFAOYSA-N

Compound name

methyl 3-[3-(azetidin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.09569 Da
Monoisotopic Mass: -0.3
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]+	212.102966	142.3
[M+Na]+	234.084908	147.8
[M-H]-	210.088414	143.9
[M+NH4]+	229.129513	150.1
[M+K]+	250.058848	150.4
[M+H-H2O]+	194.092950	129.0
[M+HCOO]-	256.093891	159.2
[M+CH3COO]-	270.109541	185.1
[M+Na-2H]-	232.070356	145.7
[M]+	211.09514142	151.9
[M]-	211.09623858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.