CID 9923500

Propanedioic acid, 1,3-bis(2-ethylhexyl) ester

Structural Information

Molecular Formula
C19H36O4
SMILES
CCCCC(CC)COC(=O)CC(=O)OCC(CC)CCCC
InChI
InChI=1S/C19H36O4/c1-5-9-11-16(7-3)14-22-18(20)13-19(21)23-15-17(8-4)12-10-6-2/h16-17H,5-15H2,1-4H3
InChIKey
YSRBRMMHTQOUDW-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

677
Patents

328.26135 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.268626 188.9
[M+Na]+ 351.250568 190.5
[M-H]- 327.254074 187.1
[M+NH4]+ 346.295173 202.9
[M+K]+ 367.224508 189.6
[M+H-H2O]+ 311.258610 182.1
[M+HCOO]- 373.259551 205.8
[M+CH3COO]- 387.275201 214.1
[M+Na-2H]- 349.236016 184.2
[M]+ 328.26080142 196.8
[M]- 328.26189858 196.8
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