CID 91719631

Dtxsid801365392

Structural Information

Molecular Formula
C25H40O4
SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OC(CC)CCCCC
InChI
InChI=1S/C25H40O4/c1-4-7-9-10-11-12-16-20-28-24(26)22-18-14-15-19-23(22)25(27)29-21(6-3)17-13-8-5-2/h14-15,18-19,21H,4-13,16-17,20H2,1-3H3
InChIKey
KUEXPWPXBKQFHJ-UHFFFAOYSA-N
Compound name
1-O-nonyl 2-O-octan-3-yl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.29266 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.299936 208.2
[M+Na]+ 427.281878 209.4
[M-H]- 403.285384 209.3
[M+NH4]+ 422.326483 218.9
[M+K]+ 443.255818 206.1
[M+H-H2O]+ 387.289920 199.4
[M+HCOO]- 449.290861 225.6
[M+CH3COO]- 463.306511 227.6
[M+Na-2H]- 425.267326 203.4
[M]+ 404.29211142 216.6
[M]- 404.29320858 216.6
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.