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

157
Patents

378.20422 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.211496 190.6
[M+Na]+ 401.193438 193.9
[M-H]- 377.196944 193.2
[M+NH4]+ 396.238043 202.4
[M+K]+ 417.167378 194.2
[M+H-H2O]+ 361.201480 183.4
[M+HCOO]- 423.202421 207.2
[M+CH3COO]- 437.218071 222.5
[M+Na-2H]- 399.178886 184.5
[M]+ 378.20367142 198.4
[M]- 378.20476858 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