CID 521240

Elsholtziaketone

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1=C(OC=C1)C(=O)CC(C)C

InChI

InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3

InChIKey

MYPGRLGQLDFZMK-UHFFFAOYSA-N

Compound name

3-methyl-1-(3-methylfuran-2-yl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 52
Patents: 166.09938 Da
Monoisotopic Mass: 2.6
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]+	167.106656	136.4
[M+Na]+	189.088598	144.0
[M-H]-	165.092104	140.9
[M+NH4]+	184.133203	157.7
[M+K]+	205.062538	144.3
[M+H-H2O]+	149.096640	131.4
[M+HCOO]-	211.097581	159.1
[M+CH3COO]-	225.113231	180.4
[M+Na-2H]-	187.074046	139.6
[M]+	166.09883142	139.2
[M]-	166.09992858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe