CID 115620

Beta-tnp

Structural Information

Molecular Formula

C₁₃H₁₈O₃

SMILES

C1CCC2=C(C1)C=CC(=C2)OCC(CO)O

InChI

InChI=1S/C13H18O3/c14-8-12(15)9-16-13-6-5-10-3-1-2-4-11(10)7-13/h5-7,12,14-15H,1-4,8-9H2

InChIKey

RQKDNQXTAVOGPU-UHFFFAOYSA-N

Compound name

3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 222.1256 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]+	223.132876	149.7
[M+Na]+	245.114818	154.3
[M-H]-	221.118324	150.5
[M+NH4]+	240.159423	167.4
[M+K]+	261.088758	151.4
[M+H-H2O]+	205.122860	143.7
[M+HCOO]-	267.123801	166.5
[M+CH3COO]-	281.139451	184.5
[M+Na-2H]-	243.100266	154.2
[M]+	222.12505142	147.2
[M]-	222.12614858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe