CID 12320138

40029-70-7

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CCC1=CCOC1=O

InChI

InChI=1S/C6H8O2/c1-2-5-3-4-8-6(5)7/h3H,2,4H2,1H3

InChIKey

LYXHBPXYBNIGIH-UHFFFAOYSA-N

Compound name

4-ethyl-2H-furan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 112.05243 Da
Monoisotopic Mass: 1.0
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]+	113.059706	118.2
[M+Na]+	135.041648	127.1
[M-H]-	111.045154	122.8
[M+NH4]+	130.086253	141.7
[M+K]+	151.015588	127.7
[M+H-H2O]+	95.049690	113.9
[M+HCOO]-	157.050631	142.8
[M+CH3COO]-	171.066281	166.9
[M+Na-2H]-	133.027096	125.3
[M]+	112.05188142	119.5
[M]-	112.05297858	119.5

Literature stripe

literature stripe

Patent stripe

patents stripe