CID 70701

Allyl acetoacetate

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3

InChIKey

AXLMPTNTPOWPLT-UHFFFAOYSA-N

Compound name

prop-2-enyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 12277
Patents: 142.06299 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]+	143.070266	128.0
[M+Na]+	165.052208	135.3
[M-H]-	141.055714	128.4
[M+NH4]+	160.096813	149.5
[M+K]+	181.026148	135.4
[M+H-H2O]+	125.060250	123.5
[M+HCOO]-	187.061191	150.9
[M+CH3COO]-	201.076841	174.4
[M+Na-2H]-	163.037656	132.3
[M]+	142.06244142	130.6
[M]-	142.06353858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe