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
1
Annotation Hits

0
References

2220
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 191.8
[M+Na]+ 401.19344 200.3
[M+NH4]+ 396.23804 195.3
[M+K]+ 417.16738 195.3
[M-H]- 377.19694 190.3
[M+Na-2H]- 399.17889 193.0
[M]+ 378.20367 192.1
[M]- 378.20477 192.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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