CID 78476

4740-79-8

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

C1C(COC(O1)CC2=CC=CC=C2)O

InChI

InChI=1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

InChIKey

SCBQUBIXYNMXER-UHFFFAOYSA-N

Compound name

2-benzyl-1,3-dioxan-5-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 40
Patents: 194.0943 Da
Monoisotopic Mass: 1.2
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]+	195.101576	141.2
[M+Na]+	217.083518	146.6
[M-H]-	193.087024	147.3
[M+NH4]+	212.128123	156.9
[M+K]+	233.057458	146.8
[M+H-H2O]+	177.091560	134.6
[M+HCOO]-	239.092501	159.6
[M+CH3COO]-	253.108151	178.9
[M+Na-2H]-	215.068966	148.5
[M]+	194.09375142	139.1
[M]-	194.09484858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe