CID 5541

Triacetin

Structural Information

Molecular Formula

C₉H₁₄O₆

SMILES

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

InChI

InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

InChIKey

URAYPUMNDPQOKB-UHFFFAOYSA-N

Compound name

2,3-diacetyloxypropyl acetate

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 302
References: 57729
Patents: 218.07904 Da
Monoisotopic Mass: 0.2
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]+	219.08632	145.2
[M+Na]+	241.06826	151.2
[M-H]-	217.07176	145.4
[M+NH4]+	236.11286	163.5
[M+K]+	257.04220	153.3
[M+H-H2O]+	201.07630	139.9
[M+HCOO]-	263.07724	166.2
[M+CH3COO]-	277.09289	187.1
[M+Na-2H]-	239.05371	146.2
[M]+	218.07849	151.6
[M]-	218.07959	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe