CID 87606

Glycerol 1,3-dipropionate

Structural Information

Molecular Formula
C9H16O5
SMILES
CCC(=O)OCC(COC(=O)CC)O
InChI
InChI=1S/C9H16O5/c1-3-8(11)13-5-7(10)6-14-9(12)4-2/h7,10H,3-6H2,1-2H3
InChIKey
BQNHSMJWMBBIEQ-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-propanoyloxypropyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

204.09978 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.107056 145.6
[M+Na]+ 227.088998 151.0
[M-H]- 203.092504 144.1
[M+NH4]+ 222.133603 163.8
[M+K]+ 243.062938 151.8
[M+H-H2O]+ 187.097040 140.4
[M+HCOO]- 249.097981 165.5
[M+CH3COO]- 263.113631 183.0
[M+Na-2H]- 225.074446 146.9
[M]+ 204.09923142 149.9
[M]- 204.10032858 149.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe