CID 221882

6329-73-3

Structural Information

Molecular Formula

C₉H₁₀O₃

SMILES

CC(C1=CC2=C(C=C1)OCO2)O

InChI

InChI=1S/C9H10O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4,6,10H,5H2,1H3

InChIKey

ZHKALZZEGVFZQA-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 204
Patents: 166.06299 Da
Monoisotopic Mass: 1.5
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]+	167.07027	131.5
[M+Na]+	189.05221	143.4
[M+NH4]+	184.09681	140.3
[M+K]+	205.02615	140.8
[M-H]-	165.05571	135.5
[M+Na-2H]-	187.03766	135.5
[M]+	166.06244	134.3
[M]-	166.06354	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe