CID 154699604

Ns00117360

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCC(O)OC1CCC2CCC(OC2C1)O

InChI

InChI=1S/C13H24O4/c1-2-3-12(14)16-10-6-4-9-5-7-13(15)17-11(9)8-10/h9-15H,2-8H2,1H3

InChIKey

GCOXHNLTYHXVNY-UHFFFAOYSA-N

Compound name

7-(1-hydroxybutoxy)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.16747 Da
Monoisotopic Mass: 1.9
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]+	245.17475	157.4
[M+Na]+	267.15669	159.9
[M-H]-	243.16019	158.1
[M+NH4]+	262.20129	172.9
[M+K]+	283.13063	159.1
[M+H-H2O]+	227.16473	151.5
[M+HCOO]-	289.16567	169.0
[M+CH3COO]-	303.18132	189.2
[M+Na-2H]-	265.14214	159.2
[M]+	244.16692	153.2
[M]-	244.16802	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.