CID 3015524

Allyl 2-acetylacetoacetate

Structural Information

Molecular Formula

C₉H₁₂O₄

SMILES

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

InChI

InChI=1S/C9H12O4/c1-4-5-13-9(12)8(6(2)10)7(3)11/h4,8H,1,5H2,2-3H3

InChIKey

VYYXNEFTRUNFCV-UHFFFAOYSA-N

Compound name

prop-2-enyl 2-acetyl-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 57
Patents: 184.07356 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]+	185.080836	138.0
[M+Na]+	207.062778	144.3
[M-H]-	183.066284	138.2
[M+NH4]+	202.107383	157.5
[M+K]+	223.036718	144.7
[M+H-H2O]+	167.070820	133.2
[M+HCOO]-	229.071761	158.7
[M+CH3COO]-	243.087411	183.4
[M+Na-2H]-	205.048226	138.8
[M]+	184.07301142	140.9
[M]-	184.07410858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe