CID 4984012

53012-35-4

Structural Information

Molecular Formula

C₁₆H₁₆O₃

SMILES

CC(=O)COC1=CC=C(C=C1)OCC2=CC=CC=C2

InChI

InChI=1S/C16H16O3/c1-13(17)11-18-15-7-9-16(10-8-15)19-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3

InChIKey

HDRWIUBKALJNBT-UHFFFAOYSA-N

Compound name

1-(4-phenylmethoxyphenoxy)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 256.10995 Da
Monoisotopic Mass: 3.5
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]+	257.11723	158.0
[M+Na]+	279.09917	164.4
[M-H]-	255.10267	164.4
[M+NH4]+	274.14377	174.4
[M+K]+	295.07311	161.7
[M+H-H2O]+	239.10721	150.0
[M+HCOO]-	301.10815	181.5
[M+CH3COO]-	315.12380	195.3
[M+Na-2H]-	277.08462	163.0
[M]+	256.10940	161.0
[M]-	256.11050	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe