CID 6423815

Phthalic acid, isobutyl octyl ester

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(C)C
InChI
InChI=1S/C20H30O4/c1-4-5-6-7-8-11-14-23-19(21)17-12-9-10-13-18(17)20(22)24-15-16(2)3/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3
InChIKey
VUZMWXPSHBFURN-UHFFFAOYSA-N
Compound name
2-O-(2-methylpropyl) 1-O-octyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

334.21442 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.221696 185.2
[M+Na]+ 357.203638 188.6
[M-H]- 333.207144 187.3
[M+NH4]+ 352.248243 198.9
[M+K]+ 373.177578 186.5
[M+H-H2O]+ 317.211680 177.4
[M+HCOO]- 379.212621 204.4
[M+CH3COO]- 393.228271 212.9
[M+Na-2H]- 355.189086 183.1
[M]+ 334.21387142 191.8
[M]- 334.21496858 191.8
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