CID 66752

94-51-9

Structural Information

Molecular Formula
C20H22O5
SMILES
C1=CC=C(C=C1)C(=O)OCCCOCCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChIKey
BYQDGAVOOHIJQS-UHFFFAOYSA-N
Compound name
3-(3-benzoyloxypropoxy)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9795
Patents

342.14673 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 182.3
[M+Na]+ 365.13595 185.8
[M-H]- 341.13945 187.6
[M+NH4]+ 360.18055 194.6
[M+K]+ 381.10989 183.4
[M+H-H2O]+ 325.14399 172.9
[M+HCOO]- 387.14493 204.0
[M+CH3COO]- 401.16058 208.8
[M+Na-2H]- 363.12140 184.6
[M]+ 342.14618 187.6
[M]- 342.14728 187.6
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