CID 536145

4-ethoxy-2-butanone

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCOCCC(=O)C

InChI

InChI=1S/C6H12O2/c1-3-8-5-4-6(2)7/h3-5H2,1-2H3

InChIKey

YFBGSHHKHHCVDI-UHFFFAOYSA-N

Compound name

4-ethoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 409
Patents: 116.08373 Da
Monoisotopic Mass: 0.1
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]+	117.09101	123.4
[M+Na]+	139.07295	130.8
[M-H]-	115.07645	123.9
[M+NH4]+	134.11755	146.2
[M+K]+	155.04689	131.4
[M+H-H2O]+	99.080990	119.1
[M+HCOO]-	161.08193	147.0
[M+CH3COO]-	175.09758	171.1
[M+Na-2H]-	137.05840	129.4
[M]+	116.08318	126.3
[M]-	116.08428	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe