CID 12112463

1,3-benzodioxole-5-pentanol

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

C1OC2=C(O1)C=C(C=C2)CCCCCO

InChI

InChI=1S/C12H16O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h5-6,8,13H,1-4,7,9H2

InChIKey

QMOSHVCKILKDCK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17010
Patents: 208.10994 Da
Monoisotopic Mass: 2.7
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]+	209.117216	145.4
[M+Na]+	231.099158	152.5
[M-H]-	207.102664	149.5
[M+NH4]+	226.143763	164.0
[M+K]+	247.073098	151.9
[M+H-H2O]+	191.107200	140.2
[M+HCOO]-	253.108141	165.5
[M+CH3COO]-	267.123791	182.8
[M+Na-2H]-	229.084606	152.4
[M]+	208.10939142	148.6
[M]-	208.11048858	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe