CID 95697

3-phenoxypropylene di(acetate)

Structural Information

Molecular Formula
C13H16O5
SMILES
CC(=O)OCC(COC1=CC=CC=C1)OC(=O)C
InChI
InChI=1S/C13H16O5/c1-10(14)16-8-13(18-11(2)15)9-17-12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3
InChIKey
MFUHTALWGBAVOL-UHFFFAOYSA-N
Compound name
(2-acetyloxy-3-phenoxypropyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

252.09978 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 156.1
[M+Na]+ 275.08900 161.5
[M-H]- 251.09250 159.2
[M+NH4]+ 270.13360 172.8
[M+K]+ 291.06294 161.6
[M+H-H2O]+ 235.09704 149.3
[M+HCOO]- 297.09798 177.9
[M+CH3COO]- 311.11363 193.0
[M+Na-2H]- 273.07445 158.6
[M]+ 252.09923 161.3
[M]- 252.10033 161.3
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