CID 101362

3240-29-7

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C=CCCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C11H12O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2

InChIKey

KYGSYTRHCDNSGS-UHFFFAOYSA-N

Compound name

1-phenylpent-4-en-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 450
Patents: 160.08882 Da
Monoisotopic Mass: 2.6
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]+	161.096096	133.8
[M+Na]+	183.078038	140.8
[M-H]-	159.081544	137.2
[M+NH4]+	178.122643	154.5
[M+K]+	199.051978	138.2
[M+H-H2O]+	143.086080	128.1
[M+HCOO]-	205.087021	157.4
[M+CH3COO]-	219.102671	178.5
[M+Na-2H]-	181.063486	139.9
[M]+	160.08827142	133.9
[M]-	160.08936858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe