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]+ 419.31560 211.7
[M+Na]+ 441.29754 211.8
[M-H]- 417.30104 212.8
[M+NH4]+ 436.34214 221.6
[M+K]+ 457.27148 210.0
[M+H-H2O]+ 401.30558 203.5
[M+HCOO]- 463.30652 225.8
[M+CH3COO]- 477.32217 233.0
[M+Na-2H]- 439.28299 203.0
[M]+ 418.30777 218.6
[M]- 418.30887 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.