CID 3033877

502-54-5

Structural Information

Molecular Formula

C₁₁H₂₂O₄

SMILES

CCCCCCCC(=O)OCC(CO)O

InChI

InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3

InChIKey

GHBFNMLVSPCDGN-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl octanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 218
References: 38385
Patents: 218.15181 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]+	219.159086	154.4
[M+Na]+	241.141028	158.5
[M-H]-	217.144534	151.0
[M+NH4]+	236.185633	171.4
[M+K]+	257.114968	157.4
[M+H-H2O]+	201.149070	149.0
[M+HCOO]-	263.150011	172.7
[M+CH3COO]-	277.165661	185.0
[M+Na-2H]-	239.126476	155.2
[M]+	218.15126142	157.4
[M]-	218.15235858	157.4

Literature stripe

literature stripe

Patent stripe

patents stripe