CID 818894

14313-09-8

Structural Information

Molecular Formula

C₆H₆O₂

SMILES

CC(=O)C1=COC=C1

InChI

InChI=1S/C6H6O2/c1-5(7)6-2-3-8-4-6/h2-4H,1H3

InChIKey

GCCKHXWBNPBUOD-UHFFFAOYSA-N

Compound name

1-(furan-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 540
Patents: 110.03678 Da
Monoisotopic Mass: 1.1
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]+	111.04406	117.6
[M+Na]+	133.02600	126.3
[M-H]-	109.02950	122.3
[M+NH4]+	128.07060	140.9
[M+K]+	148.99994	127.2
[M+H-H2O]+	93.034040	113.1
[M+HCOO]-	155.03498	142.6
[M+CH3COO]-	169.05063	166.3
[M+Na-2H]-	131.01145	125.0
[M]+	110.03623	119.3
[M]-	110.03733	119.3

Literature stripe

literature stripe

Patent stripe

patents stripe