CID 66093

Valerophenone

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CCCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey

XKGLSKVNOSHTAD-UHFFFAOYSA-N

Compound name

1-phenylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 18
References: 4265
Patents: 162.10446 Da
Monoisotopic Mass: 3.0
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]+	163.11174	136.0
[M+Na]+	185.09368	148.9
[M+NH4]+	180.13828	145.0
[M+K]+	201.06762	141.5
[M-H]-	161.09718	138.5
[M+Na-2H]-	183.07913	143.4
[M]+	162.10391	138.5
[M]-	162.10501	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe