CID 11030414

7031-03-0

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

C1OC2=C(O1)C=C(C=C2)CCCO

InChI

InChI=1S/C10H12O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-4,6,11H,1-2,5,7H2

InChIKey

JEPIXLMGIICUSA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 166
Patents: 180.07864 Da
Monoisotopic Mass: 1.8
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]+	181.08592	135.8
[M+Na]+	203.06786	143.8
[M-H]-	179.07136	140.2
[M+NH4]+	198.11246	155.5
[M+K]+	219.04180	143.7
[M+H-H2O]+	163.07590	131.0
[M+HCOO]-	225.07684	156.6
[M+CH3COO]-	239.09249	176.8
[M+Na-2H]-	201.05331	143.9
[M]+	180.07809	138.3
[M]-	180.07919	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe