CID 3046114

Ethyl 2-(s-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thiopropionate

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₃S

SMILES

CCOC(=O)C(C)SCC1=NC(=NO1)C2=CC=CC=C2

InChI

InChI=1S/C14H16N2O3S/c1-3-18-14(17)10(2)20-9-12-15-13(16-19-12)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3

InChIKey

QFEOTCTZCJEGFF-UHFFFAOYSA-N

Compound name

ethyl 2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 292.08817 Da
Monoisotopic Mass: 3.0
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]+	293.095446	166.5
[M+Na]+	315.077388	174.2
[M-H]-	291.080894	171.6
[M+NH4]+	310.121993	180.3
[M+K]+	331.051328	172.4
[M+H-H2O]+	275.085430	158.5
[M+HCOO]-	337.086371	182.2
[M+CH3COO]-	351.102021	198.3
[M+Na-2H]-	313.062836	166.7
[M]+	292.08762142	172.9
[M]-	292.08871858	172.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe