CID 73718

1528-49-0

Structural Information

Molecular Formula
C27H42O6
SMILES
CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC)C(=O)OCCCCCC
InChI
InChI=1S/C27H42O6/c1-4-7-10-13-18-31-25(28)22-16-17-23(26(29)32-19-14-11-8-5-2)24(21-22)27(30)33-20-15-12-9-6-3/h16-17,21H,4-15,18-20H2,1-3H3
InChIKey
MXHBQKVKHGQWRB-UHFFFAOYSA-N
Compound name
trihexyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1254
Patents

462.29813 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.305406 219.9
[M+Na]+ 485.287348 221.2
[M-H]- 461.290854 221.0
[M+NH4]+ 480.331953 228.3
[M+K]+ 501.261288 218.3
[M+H-H2O]+ 445.295390 210.7
[M+HCOO]- 507.296331 237.2
[M+CH3COO]- 521.311981 237.1
[M+Na-2H]- 483.272796 213.9
[M]+ 462.29758142 231.5
[M]- 462.29867858 231.5
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