CID 3071491

137150-47-1

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

CCC(C1=CC2=C(C=C1)OCCCCO2)O

InChI

InChI=1S/C13H18O3/c1-2-11(14)10-5-6-12-13(9-10)16-8-4-3-7-15-12/h5-6,9,11,14H,2-4,7-8H2,1H3

InChIKey

AAZPNFRKNXUPHX-UHFFFAOYSA-N

Compound name

1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 222.1256 Da
Monoisotopic Mass: 2.4
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]+	223.132876	153.2
[M+Na]+	245.114818	157.4
[M-H]-	221.118324	155.2
[M+NH4]+	240.159423	160.5
[M+K]+	261.088758	158.3
[M+H-H2O]+	205.122860	149.5
[M+HCOO]-	267.123801	160.5
[M+CH3COO]-	281.139451	223.8
[M+Na-2H]-	243.100266	154.2
[M]+	222.12505142	152.9
[M]-	222.12614858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.