CID 68489

Benzal diacetate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3

InChIKey

XRYSDRCNTMEYFH-UHFFFAOYSA-N

Compound name

[acetyloxy(phenyl)methyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 269
Patents: 208.07356 Da
Monoisotopic Mass: 1.6
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	143.8
[M+Na]+	231.062778	150.2
[M-H]-	207.066284	147.4
[M+NH4]+	226.107383	162.4
[M+K]+	247.036718	150.2
[M+H-H2O]+	191.070820	137.6
[M+HCOO]-	253.071761	166.1
[M+CH3COO]-	267.087411	185.0
[M+Na-2H]-	229.048226	147.4
[M]+	208.07301142	146.8
[M]-	208.07410858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe