CID 67123

Triethylene glycol dibenzoate

Structural Information

Molecular Formula
C20H22O6
SMILES
C1=CC=C(C=C1)C(=O)OCCOCCOCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2
InChIKey
AHSGHEXYEABOKT-UHFFFAOYSA-N
Compound name
2-[2-(2-benzoyloxyethoxy)ethoxy]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4436
Patents

358.14163 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 184.8
[M+Na]+ 381.13085 188.1
[M-H]- 357.13435 190.1
[M+NH4]+ 376.17545 196.3
[M+K]+ 397.10479 186.4
[M+H-H2O]+ 341.13889 175.1
[M+HCOO]- 403.13983 206.6
[M+CH3COO]- 417.15548 210.8
[M+Na-2H]- 379.11630 187.3
[M]+ 358.14108 191.5
[M]- 358.14218 191.5
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