CID 76157

2'-hydroxybutyrophenone

Structural Information

Molecular Formula

C₁₀H₁₂O₂

SMILES

CCCC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C10H12O2/c1-2-5-9(11)8-6-3-4-7-10(8)12/h3-4,6-7,12H,2,5H2,1H3

InChIKey

GUDQIKIAWOAOFP-UHFFFAOYSA-N

Compound name

1-(2-hydroxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1651
Patents: 164.08372 Da
Monoisotopic Mass: 2.9
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]+	165.09100	133.9
[M+Na]+	187.07294	141.4
[M-H]-	163.07644	136.4
[M+NH4]+	182.11754	154.0
[M+K]+	203.04688	139.3
[M+H-H2O]+	147.08098	128.6
[M+HCOO]-	209.08192	156.3
[M+CH3COO]-	223.09757	176.8
[M+Na-2H]-	185.05839	139.2
[M]+	164.08317	134.2
[M]-	164.08427	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe