CID 3018073

Einecs 275-191-9

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1=CC=C(O1)C(C)CC(=O)C

InChI

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

InChIKey

SNCJRRZMGMKMBW-UHFFFAOYSA-N

Compound name

4-(5-methylfuran-2-yl)pentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 166.09938 Da
Monoisotopic Mass: 1.7
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

No literature data available for this compound.

Patent stripe

patents stripe