CID 121581

2018-45-3

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

CC1(CCOCO1)CCO

InChI

InChI=1S/C7H14O3/c1-7(2-4-8)3-5-9-6-10-7/h8H,2-6H2,1H3

InChIKey

OAVPPFPSHUKFPJ-UHFFFAOYSA-N

Compound name

2-(4-methyl-1,3-dioxan-4-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 146.0943 Da
Monoisotopic Mass: 0.1
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]+	147.10158	129.9
[M+Na]+	169.08352	135.5
[M-H]-	145.08702	133.0
[M+NH4]+	164.12812	149.7
[M+K]+	185.05746	137.6
[M+H-H2O]+	129.09156	125.4
[M+HCOO]-	191.09250	148.1
[M+CH3COO]-	205.10815	169.4
[M+Na-2H]-	167.06897	138.9
[M]+	146.09375	128.8
[M]-	146.09485	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe