CID 91996704

Glyceryl 1-(3-oxohexanoate)

Structural Information

Molecular Formula
C9H16O5
SMILES
CCCC(=O)CC(=O)OCC(CO)O
InChI
InChI=1S/C9H16O5/c1-2-3-7(11)4-9(13)14-6-8(12)5-10/h8,10,12H,2-6H2,1H3
InChIKey
AGHCATLQZLZHHD-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 3-oxohexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

204.09978 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 146.2
[M+Na]+ 227.088998 151.1
[M-H]- 203.092504 143.2
[M+NH4]+ 222.133603 163.5
[M+K]+ 243.062938 150.9
[M+H-H2O]+ 187.097040 141.1
[M+HCOO]- 249.097981 164.6
[M+CH3COO]- 263.113631 181.2
[M+Na-2H]- 225.074446 146.9
[M]+ 204.09923142 148.6
[M]- 204.10032858 148.6
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