CID 3020638

Bis(2,5-dimethylheptyl) phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCC(C)CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)CC
InChI
InChI=1S/C26H42O4/c1-7-19(3)13-15-21(5)17-29-25(27)23-11-9-10-12-24(23)26(28)30-18-22(6)16-14-20(4)8-2/h9-12,19-22H,7-8,13-18H2,1-6H3
InChIKey
ABJMNVCTWJQTJZ-UHFFFAOYSA-N
Compound name
bis(2,5-dimethylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 211.7
[M+Na]+ 441.297538 211.8
[M-H]- 417.301044 212.8
[M+NH4]+ 436.342143 221.6
[M+K]+ 457.271478 210.0
[M+H-H2O]+ 401.305580 203.5
[M+HCOO]- 463.306521 225.8
[M+CH3COO]- 477.322171 233.0
[M+Na-2H]- 439.282986 203.0
[M]+ 418.30777142 218.6
[M]- 418.30886858 218.6
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.