CID 3691284

1-(benzyloxy)propan-2-one

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CC(=O)COCC1=CC=CC=C1

InChI

InChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

YHMRKVGUSQWDGZ-UHFFFAOYSA-N

Compound name

1-phenylmethoxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 321
Patents: 164.08372 Da
Monoisotopic Mass: 1.3
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]+	165.09100	134.0
[M+Na]+	187.07294	141.0
[M-H]-	163.07644	137.5
[M+NH4]+	182.11754	154.5
[M+K]+	203.04688	139.8
[M+H-H2O]+	147.08098	128.1
[M+HCOO]-	209.08192	157.9
[M+CH3COO]-	223.09757	178.4
[M+Na-2H]-	185.05839	140.5
[M]+	164.08317	135.8
[M]-	164.08427	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe