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
5
Annotation Hits

5
References

15980
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 173.1
[M+Na]+ 337.10464 177.5
[M-H]- 313.10814 178.8
[M+NH4]+ 332.14924 186.5
[M+K]+ 353.07858 175.5
[M+H-H2O]+ 297.11268 164.1
[M+HCOO]- 359.11362 195.4
[M+CH3COO]- 373.12927 202.9
[M+Na-2H]- 335.09009 176.5
[M]+ 314.11487 177.7
[M]- 314.11597 177.7
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