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]+	139.07536	126.3
[M+Na]+	161.05730	135.1
[M-H]-	137.06080	131.1
[M+NH4]+	156.10190	148.8
[M+K]+	177.03124	135.5
[M+H-H2O]+	121.06534	121.7
[M+HCOO]-	183.06628	150.7
[M+CH3COO]-	197.08193	173.4
[M+Na-2H]-	159.04275	132.0
[M]+	138.06753	129.1
[M]-	138.06863	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe