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]+ 447.346876 218.6
[M+Na]+ 469.328818 219.9
[M-H]- 445.332324 220.1
[M+NH4]+ 464.373423 228.1
[M+K]+ 485.302758 217.3
[M+H-H2O]+ 429.336860 210.4
[M+HCOO]- 491.337801 233.0
[M+CH3COO]- 505.353451 240.5
[M+Na-2H]- 467.314266 208.9
[M]+ 446.33905142 227.7
[M]- 446.34014858 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.