CID 28351733

247228-25-7

Structural Information

Molecular Formula

C₁₀H₁₂O₄

SMILES

C1OC2=C(O1)C=C(C=C2)OCCCO

InChI

InChI=1S/C10H12O4/c11-4-1-5-12-8-2-3-9-10(6-8)14-7-13-9/h2-3,6,11H,1,4-5,7H2

InChIKey

DETIXCLFDUOEGJ-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yloxy)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 196.07356 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]+	197.080836	138.5
[M+Na]+	219.062778	146.3
[M-H]-	195.066284	142.9
[M+NH4]+	214.107383	157.4
[M+K]+	235.036718	146.7
[M+H-H2O]+	179.070820	133.5
[M+HCOO]-	241.071761	159.4
[M+CH3COO]-	255.087411	178.9
[M+Na-2H]-	217.048226	146.6
[M]+	196.07301142	142.4
[M]-	196.07410858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe