CID 75903

Triallyl trimellitate

Structural Information

Molecular Formula
C18H18O6
SMILES
C=CCOC(=O)C1=CC(=C(C=C1)C(=O)OCC=C)C(=O)OCC=C
InChI
InChI=1S/C18H18O6/c1-4-9-22-16(19)13-7-8-14(17(20)23-10-5-2)15(12-13)18(21)24-11-6-3/h4-8,12H,1-3,9-11H2
InChIKey
GRPURDFRFHUDSP-UHFFFAOYSA-N
Compound name
tris(prop-2-enyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

16424
Patents

330.11035 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.117626 173.4
[M+Na]+ 353.099568 179.5
[M-H]- 329.103074 176.5
[M+NH4]+ 348.144173 187.1
[M+K]+ 369.073508 176.9
[M+H-H2O]+ 313.107610 166.3
[M+HCOO]- 375.108551 194.5
[M+CH3COO]- 389.124201 208.6
[M+Na-2H]- 351.085016 172.4
[M]+ 330.10980142 179.8
[M]- 330.11089858 179.8
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