CID 95089

Didecyl isophthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCCCCCCOC(=O)C1=CC(=CC=C1)C(=O)OCCCCCCCCCC
InChI
InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-17-22-31-27(29)25-20-19-21-26(24-25)28(30)32-23-18-16-14-12-10-8-6-4-2/h19-21,24H,3-18,22-23H2,1-2H3
InChIKey
XEHITPCNDNWPQW-UHFFFAOYSA-N
Compound name
didecyl benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
Patents

446.3396 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 221.3
[M+Na]+ 469.32882 221.4
[M-H]- 445.33232 221.6
[M+NH4]+ 464.37342 230.3
[M+K]+ 485.30276 216.8
[M+H-H2O]+ 429.33686 211.7
[M+HCOO]- 491.33780 238.6
[M+CH3COO]- 505.35345 235.5
[M+Na-2H]- 467.31427 216.2
[M]+ 446.33905 231.4
[M]- 446.34015 231.4
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