CID 53404637

163719-70-8

Structural Information

Molecular Formula

C₈H₁₂N₂O₃

SMILES

CCOC(=O)C1=NC(=NO1)C(C)C

InChI

InChI=1S/C8H12N2O3/c1-4-12-8(11)7-9-6(5(2)3)10-13-7/h5H,4H2,1-3H3

InChIKey

PTWUNLQIQBOQPU-UHFFFAOYSA-N

Compound name

ethyl 3-propan-2-yl-1,2,4-oxadiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 184.0848 Da
Monoisotopic Mass: 1.9
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]+	185.09208	139.0
[M+Na]+	207.07402	149.4
[M+NH4]+	202.11862	145.0
[M+K]+	223.04796	148.0
[M-H]-	183.07752	138.9
[M+Na-2H]-	205.05947	142.2
[M]+	184.08425	140.2
[M]-	184.08535	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe