CID 95416

Benzoin acetate

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC(=O)OC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H14O3/c1-12(17)19-16(14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3

InChIKey

QRWAIZJYJNLOPG-UHFFFAOYSA-N

Compound name

(2-oxo-1,2-diphenylethyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1662
Patents: 254.0943 Da
Monoisotopic Mass: 3.2
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]+	255.10158	157.4
[M+Na]+	277.08352	170.6
[M+NH4]+	272.12812	165.1
[M+K]+	293.05746	164.2
[M-H]-	253.08702	160.9
[M+Na-2H]-	275.06897	166.1
[M]+	254.09375	160.2
[M]-	254.09485	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe