CID 106736

1-hexanol, 1-(tetrahydro-2-furyl)-, acetate

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CCCCCC(C1CCCO1)OC(=O)C

InChI

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

InChIKey

ZCAFBBZXLGOTRK-UHFFFAOYSA-N

Compound name

1-(oxolan-2-yl)hexyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 214.15689 Da
Monoisotopic Mass: 2.9
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]+	215.164166	154.0
[M+Na]+	237.146108	157.8
[M-H]-	213.149614	156.9
[M+NH4]+	232.190713	172.8
[M+K]+	253.120048	158.4
[M+H-H2O]+	197.154150	148.2
[M+HCOO]-	259.155091	173.2
[M+CH3COO]-	273.170741	187.3
[M+Na-2H]-	235.131556	154.8
[M]+	214.15634142	155.6
[M]-	214.15743858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe