CID 165722

Glycol diethylhexanoate

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCC(CC)C(=O)OCCOC(=O)C(CC)CCCC
InChI
InChI=1S/C18H34O4/c1-5-9-11-15(7-3)17(19)21-13-14-22-18(20)16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKey
XCQFTFZCTGZCNP-UHFFFAOYSA-N
Compound name
2-(2-ethylhexanoyloxy)ethyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2650
Patents

314.2457 Da
Monoisotopic Mass

5.7
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

No literature data available for this compound.

Patent stripe

patents stripe