CID 80534

Triallyl citrate

Structural Information

Molecular Formula
C15H20O7
SMILES
C=CCOC(=O)CC(CC(=O)OCC=C)(C(=O)OCC=C)O
InChI
InChI=1S/C15H20O7/c1-4-7-20-12(16)10-15(19,14(18)22-9-6-3)11-13(17)21-8-5-2/h4-6,19H,1-3,7-11H2
InChIKey
PLCFYBDYBCOLSP-UHFFFAOYSA-N
Compound name
tris(prop-2-enyl) 2-hydroxypropane-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7025
Patents

312.1209 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12818 169.7
[M+Na]+ 335.11012 174.1
[M-H]- 311.11362 167.5
[M+NH4]+ 330.15472 178.8
[M+K]+ 351.08406 172.6
[M+H-H2O]+ 295.11816 164.2
[M+HCOO]- 357.11910 186.2
[M+CH3COO]- 371.13475 201.3
[M+Na-2H]- 333.09557 169.7
[M]+ 312.12035 175.9
[M]- 312.12145 175.9
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