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

673
Patents

328.26135 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 188.9
[M+Na]+ 351.25057 190.5
[M-H]- 327.25407 187.1
[M+NH4]+ 346.29517 202.9
[M+K]+ 367.22451 189.6
[M+H-H2O]+ 311.25861 182.1
[M+HCOO]- 373.25955 205.8
[M+CH3COO]- 387.27520 214.1
[M+Na-2H]- 349.23602 184.2
[M]+ 328.26080 196.8
[M]- 328.26190 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.