CID 106213

1,3,5-triallyl mellitate

Structural Information

Molecular Formula
C21H18O12
SMILES
C=CCOC(=O)C1=C(C(=C(C(=C1C(=O)O)C(=O)OCC=C)C(=O)O)C(=O)OCC=C)C(=O)O
InChI
InChI=1S/C21H18O12/c1-4-7-31-19(28)13-10(16(22)23)14(20(29)32-8-5-2)12(18(26)27)15(11(13)17(24)25)21(30)33-9-6-3/h4-6H,1-3,7-9H2,(H,22,23)(H,24,25)(H,26,27)
InChIKey
GOTWQVHNTVYUFR-UHFFFAOYSA-N
Compound name
2,4,6-tris(prop-2-enoxycarbonyl)benzene-1,3,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.07983 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08711 197.4
[M+Na]+ 485.06905 205.7
[M-H]- 461.07255 205.2
[M+NH4]+ 480.11365 208.7
[M+K]+ 501.04299 197.9
[M+H-H2O]+ 445.07709 183.0
[M+HCOO]- 507.07803 206.5
[M+CH3COO]- 521.09368 229.8
[M+Na-2H]- 483.05450 190.2
[M]+ 462.07928 196.1
[M]- 462.08038 196.1
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.