CID 90245

23747-34-4

Structural Information

Molecular Formula

C₈H₁₀O₂

SMILES

CCC(=O)C1=C(C=CO1)C

InChI

InChI=1S/C8H10O2/c1-3-7(9)8-6(2)4-5-10-8/h4-5H,3H2,1-2H3

InChIKey

VMZSEQYQURLQCV-UHFFFAOYSA-N

Compound name

1-(3-methylfuran-2-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 34
Patents: 138.06808 Da
Monoisotopic Mass: 1.8
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]+	139.075356	126.3
[M+Na]+	161.057298	135.1
[M-H]-	137.060804	131.1
[M+NH4]+	156.101903	148.8
[M+K]+	177.031238	135.5
[M+H-H2O]+	121.065340	121.7
[M+HCOO]-	183.066281	150.7
[M+CH3COO]-	197.081931	173.4
[M+Na-2H]-	159.042746	132.0
[M]+	138.06753142	129.1
[M]-	138.06862858	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe