CID 89388

1,1-ethanediol, 2-phenyl-, 1,1-diacetate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

InChI=1S/C12H14O4/c1-9(13)15-12(16-10(2)14)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3

InChIKey

OOKJPCMVVRIOSO-UHFFFAOYSA-N

Compound name

(1-acetyloxy-2-phenylethyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.0892 Da
Monoisotopic Mass: 2.1
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]+	223.09648	148.7
[M+Na]+	245.07842	159.3
[M+NH4]+	240.12302	155.2
[M+K]+	261.05236	154.9
[M-H]-	221.08192	148.8
[M+Na-2H]-	243.06387	153.6
[M]+	222.08865	149.9
[M]-	222.08975	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe