CID 76325

Ethylylidene triacetate

Structural Information

Molecular Formula

C₈H₁₂O₆

SMILES

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

InChI

InChI=1S/C8H12O6/c1-5(9)12-4-8(13-6(2)10)14-7(3)11/h8H,4H2,1-3H3

InChIKey

AAGNGQHUXRGJEP-UHFFFAOYSA-N

Compound name

2,2-diacetyloxyethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 204.06339 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]+	205.070666	140.4
[M+Na]+	227.052608	146.9
[M-H]-	203.056114	140.8
[M+NH4]+	222.097213	159.3
[M+K]+	243.026548	149.2
[M+H-H2O]+	187.060650	135.3
[M+HCOO]-	249.061591	161.8
[M+CH3COO]-	263.077241	184.1
[M+Na-2H]-	225.038056	141.9
[M]+	204.06284142	146.4
[M]-	204.06393858	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe