CID 165553

6890-30-8

Structural Information

Molecular Formula

C₁₀H₁₂O₃

SMILES

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

InChI

InChI=1S/C10H12O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5,8,11H,2,6H2,1H3

InChIKey

PXFYAFDHWSXVLU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 64
Patents: 180.07864 Da
Monoisotopic Mass: 2.0
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]+	181.085916	136.7
[M+Na]+	203.067858	144.4
[M-H]-	179.071364	141.3
[M+NH4]+	198.112463	156.4
[M+K]+	219.041798	144.8
[M+H-H2O]+	163.075900	132.1
[M+HCOO]-	225.076841	156.5
[M+CH3COO]-	239.092491	177.7
[M+Na-2H]-	201.053306	143.5
[M]+	180.07809142	138.6
[M]-	180.07918858	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe