CID 101149

2-(1-ethylpentyl)-1,3-dioxan-5-ol

Structural Information

Molecular Formula

C₁₁H₂₂O₃

SMILES

CCCCC(CC)C1OCC(CO1)O

InChI

InChI=1S/C11H22O3/c1-3-5-6-9(4-2)11-13-7-10(12)8-14-11/h9-12H,3-8H2,1-2H3

InChIKey

KTDOCHWZNXJZHB-UHFFFAOYSA-N

Compound name

2-heptan-3-yl-1,3-dioxan-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 202.15689 Da
Monoisotopic Mass: 2.4
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]+	203.164166	150.0
[M+Na]+	225.146108	153.8
[M-H]-	201.149614	152.4
[M+NH4]+	220.190713	165.8
[M+K]+	241.120048	154.9
[M+H-H2O]+	185.154150	144.2
[M+HCOO]-	247.155091	165.8
[M+CH3COO]-	261.170741	184.1
[M+Na-2H]-	223.131556	153.6
[M]+	202.15634142	149.8
[M]-	202.15743858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe