CID 61457

10039-39-1

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCCC1CC(CO1)OC(=O)C

InChI

InChI=1S/C12H22O3/c1-3-4-5-6-7-11-8-12(9-14-11)15-10(2)13/h11-12H,3-9H2,1-2H3

InChIKey

IAJCTZJZXRAPDK-UHFFFAOYSA-N

Compound name

(5-hexyloxolan-3-yl) acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 58
Patents: 214.15689 Da
Monoisotopic Mass: 3.1
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]+	215.16417	152.6
[M+Na]+	237.14611	157.5
[M-H]-	213.14961	155.8
[M+NH4]+	232.19071	171.8
[M+K]+	253.12005	157.7
[M+H-H2O]+	197.15415	147.0
[M+HCOO]-	259.15509	172.8
[M+CH3COO]-	273.17074	187.6
[M+Na-2H]-	235.13156	154.0
[M]+	214.15634	155.3
[M]-	214.15744	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe