CID 108379

3-(2,3-dihydroxypropoxy)-2-hydroxypropyl acetate

Structural Information

Molecular Formula
C8H16O6
SMILES
CC(=O)OCC(COCC(CO)O)O
InChI
InChI=1S/C8H16O6/c1-6(10)14-5-8(12)4-13-3-7(11)2-9/h7-9,11-12H,2-5H2,1H3
InChIKey
YAXKICQBFWUCLI-UHFFFAOYSA-N
Compound name
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.09468 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.101956 146.0
[M+Na]+ 231.083898 150.4
[M-H]- 207.087404 141.7
[M+NH4]+ 226.128503 162.4
[M+K]+ 247.057838 150.8
[M+H-H2O]+ 191.091940 140.9
[M+HCOO]- 253.092881 163.2
[M+CH3COO]- 267.108531 178.8
[M+Na-2H]- 229.069346 146.7
[M]+ 208.09413142 148.3
[M]- 208.09522858 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe