CID 12780

4-(2-furyl)butan-2-one

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

CC(=O)CCC1=CC=CO1

InChI

InChI=1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3

InChIKey

GGJUJWSDTDBTLX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 215
Patents: 138.06808 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]+	139.07536	127.3
[M+Na]+	161.05730	135.1
[M-H]-	137.06080	131.6
[M+NH4]+	156.10190	149.4
[M+K]+	177.03124	135.5
[M+H-H2O]+	121.06534	122.3
[M+HCOO]-	183.06628	151.7
[M+CH3COO]-	197.08193	172.3
[M+Na-2H]-	159.04275	133.5
[M]+	138.06753	129.7
[M]-	138.06863	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe