CID 121775

1-ethyl citrate

Structural Information

Molecular Formula
C8H12O7
SMILES
CCOC(=O)CC(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C8H12O7/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10/h14H,2-4H2,1H3,(H,9,10)(H,12,13)
InChIKey
OMPIYDSYGYKWSG-UHFFFAOYSA-N
Compound name
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

5843
Patents

220.0583 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06558 143.8
[M+Na]+ 243.04752 149.1
[M-H]- 219.05102 139.8
[M+NH4]+ 238.09212 159.5
[M+K]+ 259.02146 149.4
[M+H-H2O]+ 203.05556 139.4
[M+HCOO]- 265.05650 160.1
[M+CH3COO]- 279.07215 179.7
[M+Na-2H]- 241.03297 145.9
[M]+ 220.05775 145.6
[M]- 220.05885 145.6
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