CID 106787

Ethyl butyl valerolactone

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCC1(CCC(=O)OC1)CC

InChI

InChI=1S/C11H20O2/c1-3-5-7-11(4-2)8-6-10(12)13-9-11/h3-9H2,1-2H3

InChIKey

BACWTVIXOCGZHC-UHFFFAOYSA-N

Compound name

5-butyl-5-ethyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 89
Patents: 184.14633 Da
Monoisotopic Mass: 3.2
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]+	185.153606	141.9
[M+Na]+	207.135548	147.5
[M-H]-	183.139054	145.4
[M+NH4]+	202.180153	162.6
[M+K]+	223.109488	147.5
[M+H-H2O]+	167.143590	137.0
[M+HCOO]-	229.144531	161.2
[M+CH3COO]-	243.160181	182.3
[M+Na-2H]-	205.120996	147.7
[M]+	184.14578142	141.7
[M]-	184.14687858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe