CID 89545

21875-81-0

Structural Information

Molecular Formula

C₁₆H₃₄O₃

SMILES

CCCCCCC(COCC(CCCCCC)O)O

InChI

InChI=1S/C16H34O3/c1-3-5-7-9-11-15(17)13-19-14-16(18)12-10-8-6-4-2/h15-18H,3-14H2,1-2H3

InChIKey

TVPBCGITZQHSSI-UHFFFAOYSA-N

Compound name

1-(2-hydroxyoctoxy)octan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 274.2508 Da
Monoisotopic Mass: 4.6
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]+	275.258076	175.9
[M+Na]+	297.240018	177.6
[M-H]-	273.243524	171.5
[M+NH4]+	292.284623	190.8
[M+K]+	313.213958	175.3
[M+H-H2O]+	257.248060	169.7
[M+HCOO]-	319.249001	192.1
[M+CH3COO]-	333.264651	199.5
[M+Na-2H]-	295.225466	174.0
[M]+	274.25025142	180.2
[M]-	274.25134858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe