CID 3020989

Bis(2-ethyloctyl) phthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCCCC
InChI
InChI=1S/C28H46O4/c1-5-9-11-13-17-23(7-3)21-31-27(29)25-19-15-16-20-26(25)28(30)32-22-24(8-4)18-14-12-10-6-2/h15-16,19-20,23-24H,5-14,17-18,21-22H2,1-4H3
InChIKey
ORKHXMGDPOGDKE-UHFFFAOYSA-N
Compound name
bis(2-ethyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

446.3396 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 221.8
[M+Na]+ 469.328818 221.4
[M-H]- 445.332324 222.3
[M+NH4]+ 464.373423 230.6
[M+K]+ 485.302758 218.0
[M+H-H2O]+ 429.336860 212.6
[M+HCOO]- 491.337801 237.1
[M+CH3COO]- 505.353451 237.1
[M+Na-2H]- 467.314266 214.3
[M]+ 446.33905142 230.6
[M]- 446.34014858 230.6
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