CID 372441

2-octylglycerol

Structural Information

Molecular Formula

C₁₁H₂₄O₃

SMILES

CCCCCCCCOC(CO)CO

InChI

InChI=1S/C11H24O3/c1-2-3-4-5-6-7-8-14-11(9-12)10-13/h11-13H,2-10H2,1H3

InChIKey

CNCADJQPAKJTNP-UHFFFAOYSA-N

Compound name

2-octoxypropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 204.17255 Da
Monoisotopic Mass: 2.2
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]+	205.17983	152.6
[M+Na]+	227.16177	156.6
[M-H]-	203.16527	149.1
[M+NH4]+	222.20637	170.4
[M+K]+	243.13571	155.1
[M+H-H2O]+	187.16981	147.3
[M+HCOO]-	249.17075	171.4
[M+CH3COO]-	263.18640	183.7
[M+Na-2H]-	225.14722	154.6
[M]+	204.17200	155.7
[M]-	204.17310	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe