CID 8437

Diethylene glycol dibenzoate

Structural Information

Molecular Formula
C18H18O5
SMILES
C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
NXQMCAOPTPLPRL-UHFFFAOYSA-N
Compound name
2-(2-benzoyloxyethoxy)ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

13889
Patents

314.11542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 172.9
[M+Na]+ 337.10464 185.1
[M+NH4]+ 332.14924 179.2
[M+K]+ 353.07858 178.5
[M-H]- 313.10814 175.5
[M+Na-2H]- 335.09009 180.4
[M]+ 314.11487 175.2
[M]- 314.11597 175.2
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