CID 228583

2-furylacetone

Structural Information

Molecular Formula

C₇H₈O₂

SMILES

CC(=O)CC1=CC=CO1

InChI

InChI=1S/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

InChIKey

IQOJTGSBENZIOL-UHFFFAOYSA-N

Compound name

1-(furan-2-yl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 305
Patents: 124.05243 Da
Monoisotopic Mass: 0.8
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]+	125.059706	122.5
[M+Na]+	147.041648	130.7
[M-H]-	123.045154	127.0
[M+NH4]+	142.086253	145.2
[M+K]+	163.015588	131.4
[M+H-H2O]+	107.049690	117.7
[M+HCOO]-	169.050631	147.2
[M+CH3COO]-	183.066281	169.3
[M+Na-2H]-	145.027096	129.3
[M]+	124.05188142	124.5
[M]-	124.05297858	124.5

Literature stripe

literature stripe

Patent stripe

patents stripe