CID 3085542

Nonyl octyl phthalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

404.29266 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.299936 207.9
[M+Na]+ 427.281878 209.3
[M-H]- 403.285384 208.9
[M+NH4]+ 422.326483 218.7
[M+K]+ 443.255818 205.5
[M+H-H2O]+ 387.289920 198.9
[M+HCOO]- 449.290861 226.3
[M+CH3COO]- 463.306511 226.8
[M+Na-2H]- 425.267326 204.4
[M]+ 404.29211142 216.9
[M]- 404.29320858 216.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe