CID 77404

2-methylenepropane-1,3-diyl diacetate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

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

InChI

InChI=1S/C8H12O4/c1-6(4-11-7(2)9)5-12-8(3)10/h1,4-5H2,2-3H3

InChIKey

FKAKGSJLTBVQOP-UHFFFAOYSA-N

Compound name

2-(acetyloxymethyl)prop-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 964
Patents: 172.07356 Da
Monoisotopic Mass: 0.7
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]+	173.080836	135.6
[M+Na]+	195.062778	142.3
[M-H]-	171.066284	135.9
[M+NH4]+	190.107383	155.9
[M+K]+	211.036718	143.1
[M+H-H2O]+	155.070820	130.8
[M+HCOO]-	217.071761	157.4
[M+CH3COO]-	231.087411	179.7
[M+Na-2H]-	193.048226	138.1
[M]+	172.07301142	139.3
[M]-	172.07410858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe