CID 19314

1,4-benzodioxane-2-methanol

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

C1C(OC2=CC=CC=C2O1)CO

InChI

InChI=1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2

InChIKey

GWQOQQVKVOOHTI-UHFFFAOYSA-N

Compound name

2,3-dihydro-1,4-benzodioxin-3-ylmethanol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 679
Patents: 166.06299 Da
Monoisotopic Mass: 1.0
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]+	167.070266	130.6
[M+Na]+	189.052208	138.1
[M-H]-	165.055714	135.1
[M+NH4]+	184.096813	149.0
[M+K]+	205.026148	138.5
[M+H-H2O]+	149.060250	125.1
[M+HCOO]-	211.061191	149.6
[M+CH3COO]-	225.076841	174.2
[M+Na-2H]-	187.037656	140.8
[M]+	166.06244142	130.6
[M]-	166.06353858	130.6

Literature stripe

literature stripe

Patent stripe

patents stripe