CID 3020644

6-methyloctyl nonyl phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)CC
InChI
InChI=1S/C26H42O4/c1-4-6-7-8-9-10-15-20-29-25(27)23-18-13-14-19-24(23)26(28)30-21-16-11-12-17-22(3)5-2/h13-14,18-19,22H,4-12,15-17,20-21H2,1-3H3
InChIKey
IQEHDTICMJAPEW-UHFFFAOYSA-N
Compound name
2-O-(6-methyloctyl) 1-O-nonyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.30832 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 212.7
[M+Na]+ 441.297538 213.4
[M-H]- 417.301044 213.6
[M+NH4]+ 436.342143 222.8
[M+K]+ 457.271478 209.9
[M+H-H2O]+ 401.305580 203.8
[M+HCOO]- 463.306521 229.8
[M+CH3COO]- 477.322171 230.5
[M+Na-2H]- 439.282986 207.4
[M]+ 418.30777142 221.5
[M]- 418.30886858 221.5
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.