CID 4184462

2,5-diacetoxytoluene

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC1=C(C=CC(=C1)OC(=O)C)OC(=O)C

InChI

InChI=1S/C11H12O4/c1-7-6-10(14-8(2)12)4-5-11(7)15-9(3)13/h4-6H,1-3H3

InChIKey

KUZVIVNLNXNLAQ-UHFFFAOYSA-N

Compound name

(4-acetyloxy-3-methylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 319
Patents: 208.07356 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]+	209.080836	141.7
[M+Na]+	231.062778	150.2
[M-H]-	207.066284	146.0
[M+NH4]+	226.107383	161.0
[M+K]+	247.036718	149.9
[M+H-H2O]+	191.070820	136.0
[M+HCOO]-	253.071761	165.0
[M+CH3COO]-	267.087411	186.5
[M+Na-2H]-	229.048226	145.2
[M]+	208.07301142	146.2
[M]-	208.07410858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe