CID 154699574

Ns00117331

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

C1CC(CC2C1CCC(O2)O)OCCCCO

InChI

InChI=1S/C13H24O4/c14-7-1-2-8-16-11-5-3-10-4-6-13(15)17-12(10)9-11/h10-15H,1-9H2

InChIKey

DUMLRPFNBDKIFM-UHFFFAOYSA-N

Compound name

7-(4-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: 1.2
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	156.9
[M+Na]+	267.15669	159.6
[M-H]-	243.16019	157.5
[M+NH4]+	262.20129	172.5
[M+K]+	283.13063	158.3
[M+H-H2O]+	227.16473	150.8
[M+HCOO]-	289.16567	169.5
[M+CH3COO]-	303.18132	188.2
[M+Na-2H]-	265.14214	160.0
[M]+	244.16692	153.3
[M]-	244.16802	153.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.