CID 94297

3-buten-2-one, 4-methoxy-

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

CC(=O)C=COC

InChI

InChI=1S/C5H8O2/c1-5(6)3-4-7-2/h3-4H,1-2H3

InChIKey

VLLHEPHWWIDUSS-UHFFFAOYSA-N

Compound name

4-methoxybut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 822
Patents: 100.05243 Da
Monoisotopic Mass: 0.2
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]+	101.059706	117.2
[M+Na]+	123.041648	125.3
[M-H]-	99.045154	117.9
[M+NH4]+	118.086253	140.6
[M+K]+	139.015588	125.7
[M+H-H2O]+	83.049690	113.2
[M+HCOO]-	145.050631	141.3
[M+CH3COO]-	159.066281	166.4
[M+Na-2H]-	121.027096	123.8
[M]+	100.05188142	118.9
[M]-	100.05297858	118.9

Literature stripe

literature stripe

Patent stripe

patents stripe