CID 6506

Triethyl citrate

Structural Information

Molecular Formula
C12H20O7
SMILES
CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
InChI
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
InChIKey
DOOTYTYQINUNNV-UHFFFAOYSA-N
Compound name
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

95
References

129559
Patents

276.1209 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12818 161.1
[M+Na]+ 299.11012 165.9
[M-H]- 275.11362 159.4
[M+NH4]+ 294.15472 176.4
[M+K]+ 315.08406 167.0
[M+H-H2O]+ 259.11816 155.9
[M+HCOO]- 321.11910 179.3
[M+CH3COO]- 335.13475 195.0
[M+Na-2H]- 297.09557 162.4
[M]+ 276.12035 168.3
[M]- 276.12145 168.3
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

No patent data available for this compound.