CID 95181

4-(acetyloxy)-3-penten-2-one

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

CC(=CC(=O)C)OC(=O)C

InChI

InChI=1S/C7H10O3/c1-5(8)4-6(2)10-7(3)9/h4H,1-3H3

InChIKey

LBQVXEZJUOFPFA-UHFFFAOYSA-N

Compound name

4-oxopent-2-en-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 142.06299 Da
Monoisotopic Mass: 0.3
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	135.2
[M-H]-	141.055714	128.6
[M+NH4]+	160.096813	149.6
[M+K]+	181.026148	135.8
[M+H-H2O]+	125.060250	123.7
[M+HCOO]-	187.061191	149.9
[M+CH3COO]-	201.076841	174.6
[M+Na-2H]-	163.037656	131.0
[M]+	142.06244142	129.9
[M]-	142.06353858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe