CID 8098

Triethylene glycol diacetate

Structural Information

Molecular Formula
C10H18O6
SMILES
CC(=O)OCCOCCOCCOC(=O)C
InChI
InChI=1S/C10H18O6/c1-9(11)15-7-5-13-3-4-14-6-8-16-10(2)12/h3-8H2,1-2H3
InChIKey
OVOUKWFJRHALDD-UHFFFAOYSA-N
Compound name
2-[2-(2-acetyloxyethoxy)ethoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

8286
Patents

234.11034 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11762 151.5
[M+Na]+ 257.09956 157.1
[M-H]- 233.10306 151.2
[M+NH4]+ 252.14416 169.2
[M+K]+ 273.07350 158.5
[M+H-H2O]+ 217.10760 145.6
[M+HCOO]- 279.10854 173.9
[M+CH3COO]- 293.12419 189.8
[M+Na-2H]- 255.08501 154.3
[M]+ 234.10979 160.3
[M]- 234.11089 160.3
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