CID 3022915

Einecs 299-993-3

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCC(O1)C(C)CC(=O)C

InChI

InChI=1S/C10H18O2/c1-7(6-8(2)11)10-5-4-9(3)12-10/h7,9-10H,4-6H2,1-3H3

InChIKey

KVJYSZNBAXFWFX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.13068 Da
Monoisotopic Mass: 1.5
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]+	171.137956	140.3
[M+Na]+	193.119898	145.9
[M-H]-	169.123404	144.0
[M+NH4]+	188.164503	161.3
[M+K]+	209.093838	146.6
[M+H-H2O]+	153.127940	135.4
[M+HCOO]-	215.128881	160.0
[M+CH3COO]-	229.144531	181.2
[M+Na-2H]-	191.105346	141.6
[M]+	170.13013142	140.3
[M]-	170.13122858	140.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.