CID 3020698

Bis(2-ethylhexyl) 4-(isopropyl)-5-methylphthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCC(CC)COC(=O)C1=C(C=C(C(=C1)C)C(C)C)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C28H46O4/c1-8-12-14-22(10-3)18-31-27(29)25-16-21(7)24(20(5)6)17-26(25)28(30)32-19-23(11-4)15-13-9-2/h16-17,20,22-23H,8-15,18-19H2,1-7H3
InChIKey
QBKDKZSFNDEINP-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 4-methyl-5-propan-2-ylbenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 218.6
[M+Na]+ 469.32882 219.9
[M-H]- 445.33232 220.1
[M+NH4]+ 464.37342 228.1
[M+K]+ 485.30276 217.3
[M+H-H2O]+ 429.33686 210.4
[M+HCOO]- 491.33780 233.0
[M+CH3COO]- 505.35345 240.5
[M+Na-2H]- 467.31427 208.9
[M]+ 446.33905 227.7
[M]- 446.34015 227.7
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.