CID 228588

4208-57-5

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

CCCC(=O)C1=CC=CO1

InChI

InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

InChIKey

GONWJZJNVDRECJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 102
Patents: 138.06808 Da
Monoisotopic Mass: 1.3
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]+	139.075356	127.3
[M+Na]+	161.057298	135.1
[M-H]-	137.060804	131.6
[M+NH4]+	156.101903	149.4
[M+K]+	177.031238	135.5
[M+H-H2O]+	121.065340	122.3
[M+HCOO]-	183.066281	151.7
[M+CH3COO]-	197.081931	172.3
[M+Na-2H]-	159.042746	133.5
[M]+	138.06753142	129.7
[M]-	138.06862858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe