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: 130944
Patents: 276.1209 Da
Monoisotopic Mass: 0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.128176	161.1
[M+Na]+	299.110118	165.9
[M-H]-	275.113624	159.4
[M+NH4]+	294.154723	176.4
[M+K]+	315.084058	167.0
[M+H-H2O]+	259.118160	155.9
[M+HCOO]-	321.119101	179.3
[M+CH3COO]-	335.134751	195.0
[M+Na-2H]-	297.095566	162.4
[M]+	276.12035142	168.3
[M]-	276.12144858	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe