CID 44150511

Isooctyl nonyl phthalate

Structural Information

Molecular Formula
C25H40O4
SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C
InChI
InChI=1S/C25H40O4/c1-4-5-6-7-8-9-14-19-28-24(26)22-17-12-13-18-23(22)25(27)29-20-15-10-11-16-21(2)3/h12-13,17-18,21H,4-11,14-16,19-20H2,1-3H3
InChIKey
VXRCCQHRKSLUGE-UHFFFAOYSA-N
Compound name
2-O-(6-methylheptyl) 1-O-nonyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.29266 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 208.2
[M+Na]+ 427.28188 209.4
[M-H]- 403.28538 209.3
[M+NH4]+ 422.32648 218.9
[M+K]+ 443.25582 206.1
[M+H-H2O]+ 387.28992 199.4
[M+HCOO]- 449.29086 225.6
[M+CH3COO]- 463.30651 227.6
[M+Na-2H]- 425.26733 203.4
[M]+ 404.29211 216.6
[M]- 404.29321 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.