CID 25305

Methacrolein diacetate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

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

InChI

InChI=1S/C8H12O4/c1-5(2)8(11-6(3)9)12-7(4)10/h8H,1H2,2-4H3

InChIKey

QFXJBPCTHSTOPE-UHFFFAOYSA-N

Compound name

(1-acetyloxy-2-methylprop-2-enyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 178
Patents: 172.07356 Da
Monoisotopic Mass: 1.4
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]+	173.08084	137.1
[M+Na]+	195.06278	145.2
[M+NH4]+	190.10738	142.6
[M+K]+	211.03672	142.9
[M-H]-	171.06628	134.0
[M+Na-2H]-	193.04823	138.1
[M]+	172.07301	136.8
[M]-	172.07411	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe