CID 5354782

Aconitic acid, triallyl ester

Structural Information

Molecular Formula
C15H18O6
SMILES
C=CCOC(=O)C/C(=C/C(=O)OCC=C)/C(=O)OCC=C
InChI
InChI=1S/C15H18O6/c1-4-7-19-13(16)10-12(15(18)21-9-6-3)11-14(17)20-8-5-2/h4-6,10H,1-3,7-9,11H2/b12-10-
InChIKey
NZHHDFRSEQSGLN-BENRWUELSA-N
Compound name
tris(prop-2-enyl) (Z)-prop-1-ene-1,2,3-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

294.11035 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11763 168.8
[M+Na]+ 317.09957 174.6
[M+NH4]+ 312.14417 179.8
[M+K]+ 333.07351 171.5
[M-H]- 293.10307 163.2
[M+Na-2H]- 315.08502 166.7
[M]+ 294.10980 167.1
[M]- 294.11090 167.1
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.