CID 9862041

194204-51-8

Structural Information

Molecular Formula
C17H24O6
SMILES
CCC(=O)OCC(COCC1=CC=CC=C1)OCOC(=O)CC
InChI
InChI=1S/C17H24O6/c1-3-16(18)21-12-15(22-13-23-17(19)4-2)11-20-10-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
InChIKey
VTLHBYSIWPFXJM-UHFFFAOYSA-N
Compound name
[3-phenylmethoxy-2-(propanoyloxymethoxy)propyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

324.1573 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.16458 177.4
[M+Na]+ 347.14652 180.8
[M-H]- 323.15002 179.7
[M+NH4]+ 342.19112 190.9
[M+K]+ 363.12046 180.7
[M+H-H2O]+ 307.15456 169.4
[M+HCOO]- 369.15550 198.0
[M+CH3COO]- 383.17115 206.9
[M+Na-2H]- 345.13197 177.8
[M]+ 324.15675 185.4
[M]- 324.15785 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe