CID 13879

1-phenylbutan-2-one

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

CCC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C10H12O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

GKDLTXYXODKDEA-UHFFFAOYSA-N

Compound name

1-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 2507
Patents: 148.08882 Da
Monoisotopic Mass: 1.9
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]+	149.09610	131.4
[M+Na]+	171.07804	144.5
[M+NH4]+	166.12264	140.6
[M+K]+	187.05198	137.4
[M-H]-	147.08154	134.0
[M+Na-2H]-	169.06349	139.2
[M]+	148.08827	134.0
[M]-	148.08937	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe