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 166.2
[M+Na]+ 317.09957 171.0
[M-H]- 293.10307 165.4
[M+NH4]+ 312.14417 181.1
[M+K]+ 333.07351 169.1
[M+H-H2O]+ 277.10761 160.2
[M+HCOO]- 339.10855 186.1
[M+CH3COO]- 353.12420 200.8
[M+Na-2H]- 315.08502 164.3
[M]+ 294.10980 171.9
[M]- 294.11090 171.9
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

patents stripe