CID 16205851

3-allyloxy-2-hydroxypropyl acetoacetate

Structural Information

Molecular Formula

C₁₀H₁₆O₅

SMILES

CC(=O)CC(=O)OCC(COCC=C)O

InChI

InChI=1S/C10H16O5/c1-3-4-14-6-9(12)7-15-10(13)5-8(2)11/h3,9,12H,1,4-7H2,2H3

InChIKey

OZIOEOAGXXYJLL-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-prop-2-enoxypropyl) 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.09978 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]+	217.107056	148.3
[M+Na]+	239.088998	153.6
[M-H]-	215.092504	146.7
[M+NH4]+	234.133603	165.9
[M+K]+	255.062938	153.4
[M+H-H2O]+	199.097040	143.0
[M+HCOO]-	261.097981	168.1
[M+CH3COO]-	275.113631	185.8
[M+Na-2H]-	237.074446	149.2
[M]+	216.09923142	152.4
[M]-	216.10032858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe