CID 74112

Trimethyl citrate

Structural Information

Molecular Formula
C9H14O7
SMILES
COC(=O)CC(CC(=O)OC)(C(=O)OC)O
InChI
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
InChIKey
HDDLVZWGOPWKFW-UHFFFAOYSA-N
Compound name
trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

6297
Patents

234.07396 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.08124 147.0
[M+Na]+ 257.06318 153.1
[M-H]- 233.06668 145.9
[M+NH4]+ 252.10778 164.0
[M+K]+ 273.03712 154.9
[M+H-H2O]+ 217.07122 142.4
[M+HCOO]- 279.07216 166.2
[M+CH3COO]- 293.08781 186.1
[M+Na-2H]- 255.04863 149.9
[M]+ 234.07341 153.1
[M]- 234.07451 153.1
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