CID 15384083

Diethyl citrate

Structural Information

Molecular Formula
C10H16O7
SMILES
CCOC(=O)CC(CC(=O)O)(C(=O)OCC)O
InChI
InChI=1S/C10H16O7/c1-3-16-8(13)6-10(15,5-7(11)12)9(14)17-4-2/h15H,3-6H2,1-2H3,(H,11,12)
InChIKey
KGYXYKHTHJPEBX-UHFFFAOYSA-N
Compound name
5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1307
Patents

248.0896 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.09688 153.4
[M+Na]+ 271.07882 158.5
[M+NH4]+ 266.12342 155.9
[M+K]+ 287.05276 158.6
[M-H]- 247.08232 147.0
[M+Na-2H]- 269.06427 151.6
[M]+ 248.08905 151.5
[M]- 248.09015 151.5
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