CID 89669915

2377141-19-8

Structural Information

Molecular Formula

C₁₇H₁₆O₃

SMILES

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

InChI

InChI=1S/C17H16O3/c1-12(20-13(2)18)15-9-6-10-16(11-15)17(19)14-7-4-3-5-8-14/h3-12H,1-2H3

InChIKey

ZGFSDTPKMNWNSM-UHFFFAOYSA-N

Compound name

1-(3-benzoylphenyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 268.10995 Da
Monoisotopic Mass: 3.4
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]+	269.117226	161.2
[M+Na]+	291.099168	167.1
[M-H]-	267.102674	167.7
[M+NH4]+	286.143773	177.0
[M+K]+	307.073108	164.6
[M+H-H2O]+	251.107210	153.5
[M+HCOO]-	313.108151	182.6
[M+CH3COO]-	327.123801	198.5
[M+Na-2H]-	289.084616	163.4
[M]+	268.10940142	162.7
[M]-	268.11049858	162.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe