CID 518886

Triethylene glycol dipropionate

Structural Information

Molecular Formula
C12H22O6
SMILES
CCC(=O)OCCOCCOCCOC(=O)CC
InChI
InChI=1S/C12H22O6/c1-3-11(13)17-9-7-15-5-6-16-8-10-18-12(14)4-2/h3-10H2,1-2H3
InChIKey
AWKXKNCCQLNZDB-UHFFFAOYSA-N
Compound name
2-[2-(2-propanoyloxyethoxy)ethoxy]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1194
Patents

262.14163 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.148906 160.8
[M+Na]+ 285.130848 165.6
[M-H]- 261.134354 160.1
[M+NH4]+ 280.175453 177.4
[M+K]+ 301.104788 166.5
[M+H-H2O]+ 245.138890 154.5
[M+HCOO]- 307.139831 182.5
[M+CH3COO]- 321.155481 195.7
[M+Na-2H]- 283.116296 162.5
[M]+ 262.14108142 170.3
[M]- 262.14217858 170.3
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