CID 87992

19256-31-6

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCOC(C(=O)CC1=CC=CC=C1)OCC

InChI

InChI=1S/C13H18O3/c1-3-15-13(16-4-2)12(14)10-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3

InChIKey

LFYMGSKZVOVUKZ-UHFFFAOYSA-N

Compound name

1,1-diethoxy-3-phenylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 222.1256 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]+	223.13288	151.5
[M+Na]+	245.11482	156.9
[M-H]-	221.11832	154.5
[M+NH4]+	240.15942	169.5
[M+K]+	261.08876	155.9
[M+H-H2O]+	205.12286	144.9
[M+HCOO]-	267.12380	173.7
[M+CH3COO]-	281.13945	190.2
[M+Na-2H]-	243.10027	155.1
[M]+	222.12505	155.3
[M]-	222.12615	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe