CID 10678

Pyrogallol triacetate

Structural Information

Molecular Formula

C₁₂H₁₂O₆

SMILES

CC(=O)OC1=C(C(=CC=C1)OC(=O)C)OC(=O)C

InChI

InChI=1S/C12H12O6/c1-7(13)16-10-5-4-6-11(17-8(2)14)12(10)18-9(3)15/h4-6H,1-3H3

InChIKey

AQGLTPNHAAVOKN-UHFFFAOYSA-N

Compound name

(2,3-diacetyloxyphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 196
Patents: 252.06339 Da
Monoisotopic Mass: 0.9
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]+	253.07067	152.5
[M+Na]+	275.05261	162.9
[M+NH4]+	270.09721	157.6
[M+K]+	291.02655	160.0
[M-H]-	251.05611	151.4
[M+Na-2H]-	273.03806	155.9
[M]+	252.06284	153.2
[M]-	252.06394	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe