CID 113415

3-ethylheptyl 2,5-dimethylheptyl phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCC(CC)CCOC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)CC
InChI
InChI=1S/C26H42O4/c1-6-9-12-22(8-3)17-18-29-25(27)23-13-10-11-14-24(23)26(28)30-19-21(5)16-15-20(4)7-2/h10-11,13-14,20-22H,6-9,12,15-19H2,1-5H3
InChIKey
RPEMFIXNDWKIKW-UHFFFAOYSA-N
Compound name
2-O-(2,5-dimethylheptyl) 1-O-(3-ethylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 212.4
[M+Na]+ 441.297538 212.7
[M-H]- 417.301044 213.4
[M+NH4]+ 436.342143 222.3
[M+K]+ 457.271478 210.3
[M+H-H2O]+ 401.305580 203.9
[M+HCOO]- 463.306521 227.5
[M+CH3COO]- 477.322171 232.2
[M+Na-2H]- 439.282986 204.8
[M]+ 418.30777142 219.9
[M]- 418.30886858 219.9
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.