CID 107294

Methyl 3,4-epoxybutyrate

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

COC(=O)CC1CO1

InChI

InChI=1S/C5H8O3/c1-7-5(6)2-4-3-8-4/h4H,2-3H2,1H3

InChIKey

DQHYBNWZWWGNQB-UHFFFAOYSA-N

Compound name

methyl 2-(oxiran-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 116.04734 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]+	117.054616	122.3
[M+Na]+	139.036558	132.1
[M-H]-	115.040064	128.1
[M+NH4]+	134.081163	138.9
[M+K]+	155.010498	132.9
[M+H-H2O]+	99.044600	116.6
[M+HCOO]-	161.045541	145.6
[M+CH3COO]-	175.061191	171.6
[M+Na-2H]-	137.022006	130.2
[M]+	116.04679142	127.9
[M]-	116.04788858	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe