CID 24799

Bis(2-ethylbutyl) hexanedioate

Structural Information

Molecular Formula
C18H34O4
SMILES
CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC
InChI
InChI=1S/C18H34O4/c1-5-15(6-2)13-21-17(19)11-9-10-12-18(20)22-14-16(7-3)8-4/h15-16H,5-14H2,1-4H3
InChIKey
BSJVZANRYHAYEA-UHFFFAOYSA-N
Compound name
bis(2-ethylbutyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

314.2457 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 184.3
[M+Na]+ 337.23492 186.3
[M-H]- 313.23842 182.7
[M+NH4]+ 332.27952 198.8
[M+K]+ 353.20886 185.6
[M+H-H2O]+ 297.24296 177.6
[M+HCOO]- 359.24390 201.6
[M+CH3COO]- 373.25955 211.2
[M+Na-2H]- 335.22037 180.1
[M]+ 314.24515 191.8
[M]- 314.24625 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