CID 97744

3-phenylbutan-2-one

Structural Information

Molecular Formula

C₁₀H₁₂O

SMILES

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

InChI

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

InChIKey

CVWMNAWLNRRPOL-UHFFFAOYSA-N

Compound name

3-phenylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 343
Patents: 148.08882 Da
Monoisotopic Mass: 2.1
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	131.5
[M+Na]+	171.07804	144.3
[M+NH4]+	166.12264	140.6
[M+K]+	187.05198	138.0
[M-H]-	147.08154	133.9
[M+Na-2H]-	169.06349	138.9
[M]+	148.08827	134.0
[M]-	148.08937	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe