CID 525136

Isophthalic acid, butyl octyl ester

Structural Information

Molecular Formula
C20H30O4
SMILES
CCCCCCCCOC(=O)C1=CC=CC(=C1)C(=O)OCCCC
InChI
InChI=1S/C20H30O4/c1-3-5-7-8-9-10-15-24-20(22)18-13-11-12-17(16-18)19(21)23-14-6-4-2/h11-13,16H,3-10,14-15H2,1-2H3
InChIKey
KSYGRHAEZGGZGL-UHFFFAOYSA-N
Compound name
1-O-butyl 3-O-octyl benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.221696 185.2
[M+Na]+ 357.203638 188.7
[M-H]- 333.207144 187.2
[M+NH4]+ 352.248243 198.9
[M+K]+ 373.177578 186.1
[M+H-H2O]+ 317.211680 177.2
[M+HCOO]- 379.212621 205.3
[M+CH3COO]- 393.228271 212.1
[M+Na-2H]- 355.189086 184.3
[M]+ 334.21387142 192.4
[M]- 334.21496858 192.4
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.