CID 34006

Kethoxal

Structural Information

Molecular Formula

C₆H₁₂O₄

SMILES

CCOC(C)C(=O)C(O)O

InChI

InChI=1S/C6H12O4/c1-3-10-4(2)5(7)6(8)9/h4,6,8-9H,3H2,1-2H3

InChIKey

YRCRRHNVYVFNTM-UHFFFAOYSA-N

Compound name

3-ethoxy-1,1-dihydroxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 69
References: 2984
Patents: 148.07356 Da
Monoisotopic Mass: -0.6
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]+	149.08084	131.2
[M+Na]+	171.06278	137.1
[M-H]-	147.06628	128.7
[M+NH4]+	166.10738	150.9
[M+K]+	187.03672	137.7
[M+H-H2O]+	131.07082	126.8
[M+HCOO]-	193.07176	150.1
[M+CH3COO]-	207.08741	171.6
[M+Na-2H]-	169.04823	133.4
[M]+	148.07301	131.8
[M]-	148.07411	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe