CID 89272

1-propanol, 2-[2-(benzoyloxy)propoxy]-, benzoate

Structural Information

Molecular Formula
C20H22O5
SMILES
CC(COC(C)COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2
InChI
InChI=1S/C20H22O5/c1-15(13-24-19(21)17-9-5-3-6-10-17)23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKey
LXODQLXKQIJVNK-UHFFFAOYSA-N
Compound name
2-(2-benzoyloxypropoxy)propyl benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

10210
Patents

342.14673 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 182.1
[M+Na]+ 365.13595 185.1
[M-H]- 341.13945 187.7
[M+NH4]+ 360.18055 194.3
[M+K]+ 381.10989 183.8
[M+H-H2O]+ 325.14399 173.2
[M+HCOO]- 387.14493 201.8
[M+CH3COO]- 401.16058 210.6
[M+Na-2H]- 363.12140 182.2
[M]+ 342.14618 186.3
[M]- 342.14728 186.3
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