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
2
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]+ 463.087106 197.4
[M+Na]+ 485.069048 205.7
[M-H]- 461.072554 205.2
[M+NH4]+ 480.113653 208.7
[M+K]+ 501.042988 197.9
[M+H-H2O]+ 445.077090 183.0
[M+HCOO]- 507.078031 206.5
[M+CH3COO]- 521.093681 229.8
[M+Na-2H]- 483.054496 190.2
[M]+ 462.07928142 196.1
[M]- 462.08037858 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.