CID 73719

Triisobutyl benzene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C21H30O6
SMILES
CC(C)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(C)C)C(=O)OCC(C)C
InChI
InChI=1S/C21H30O6/c1-13(2)10-25-19(22)16-7-8-17(20(23)26-11-14(3)4)18(9-16)21(24)27-12-15(5)6/h7-9,13-15H,10-12H2,1-6H3
InChIKey
GQBWSGXZXIZPAF-UHFFFAOYSA-N
Compound name
tris(2-methylpropyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

148
Patents

378.20422 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 190.6
[M+Na]+ 401.19344 193.9
[M-H]- 377.19694 193.2
[M+NH4]+ 396.23804 202.4
[M+K]+ 417.16738 194.2
[M+H-H2O]+ 361.20148 183.4
[M+HCOO]- 423.20242 207.2
[M+CH3COO]- 437.21807 222.5
[M+Na-2H]- 399.17889 184.5
[M]+ 378.20367 198.4
[M]- 378.20477 198.4
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