CID 637759

Benzylideneacetone

Structural Information

Molecular Formula

C₁₀H₁₀O

SMILES

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

InChI

InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

InChIKey

BWHOZHOGCMHOBV-BQYQJAHWSA-N

Compound name

(E)-4-phenylbut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 118
References: 14688
Patents: 146.07317 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]+	147.08045	129.3
[M+Na]+	169.06239	136.7
[M-H]-	145.06589	132.9
[M+NH4]+	164.10699	150.6
[M+K]+	185.03633	134.5
[M+H-H2O]+	129.07043	123.9
[M+HCOO]-	191.07137	153.3
[M+CH3COO]-	205.08702	174.8
[M+Na-2H]-	167.04784	135.9
[M]+	146.07262	128.9
[M]-	146.07372	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe