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

2990
Patents

378.20422 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.211496 192.6
[M+Na]+ 401.193438 196.5
[M-H]- 377.196944 194.9
[M+NH4]+ 396.238043 204.5
[M+K]+ 417.167378 195.0
[M+H-H2O]+ 361.201480 184.5
[M+HCOO]- 423.202421 212.0
[M+CH3COO]- 437.218071 219.7
[M+Na-2H]- 399.178886 189.7
[M]+ 378.20367142 202.1
[M]- 378.20476858 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

literature stripe

Patent stripe

patents stripe