CID 74411

Trimellitic acid tri-n-butyl ester

Structural Information

Molecular Formula
C21H30O6
SMILES
CCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCC)C(=O)OCCCC
InChI
InChI=1S/C21H30O6/c1-4-7-12-25-19(22)16-10-11-17(20(23)26-13-8-5-2)18(15-16)21(24)27-14-9-6-3/h10-11,15H,4-9,12-14H2,1-3H3
InChIKey
RJIFVNWOLLIBJV-UHFFFAOYSA-N
Compound name
tributyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2978
Patents

378.20422 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 192.6
[M+Na]+ 401.19344 196.5
[M-H]- 377.19694 194.9
[M+NH4]+ 396.23804 204.5
[M+K]+ 417.16738 195.0
[M+H-H2O]+ 361.20148 184.5
[M+HCOO]- 423.20242 212.0
[M+CH3COO]- 437.21807 219.7
[M+Na-2H]- 399.17889 189.7
[M]+ 378.20367 202.1
[M]- 378.20477 202.1
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.