CID 9796142

131266-10-9

Structural Information

Molecular Formula
C16H22O5
SMILES
CC(=O)OCC(CCOCC1=CC=CC=C1)COC(=O)C
InChI
InChI=1S/C16H22O5/c1-13(17)20-11-16(12-21-14(2)18)8-9-19-10-15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3
InChIKey
BLAYUKYLAGRIMQ-UHFFFAOYSA-N
Compound name
[2-(acetyloxymethyl)-4-phenylmethoxybutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

294.14673 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15401 170.3
[M+Na]+ 317.13595 174.3
[M-H]- 293.13945 172.8
[M+NH4]+ 312.18055 185.2
[M+K]+ 333.10989 173.7
[M+H-H2O]+ 277.14399 162.8
[M+HCOO]- 339.14493 191.1
[M+CH3COO]- 353.16058 201.9
[M+Na-2H]- 315.12140 171.1
[M]+ 294.14618 176.5
[M]- 294.14728 176.5
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