CID 154871

3-acetoxymethyl-4-acetoxyacetophenon

Structural Information

Molecular Formula
C13H14O5
SMILES
CC(=O)C1=CC(=C(C=C1)OC(=O)C)COC(=O)C
InChI
InChI=1S/C13H14O5/c1-8(14)11-4-5-13(18-10(3)16)12(6-11)7-17-9(2)15/h4-6H,7H2,1-3H3
InChIKey
FMKMEWWKBLDKST-UHFFFAOYSA-N
Compound name
(5-acetyl-2-acetyloxyphenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

35
Patents

250.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 152.0
[M+Na]+ 273.07334 159.6
[M-H]- 249.07684 156.0
[M+NH4]+ 268.11794 169.4
[M+K]+ 289.04728 159.3
[M+H-H2O]+ 233.08138 145.9
[M+HCOO]- 295.08232 174.1
[M+CH3COO]- 309.09797 194.7
[M+Na-2H]- 271.05879 153.4
[M]+ 250.08357 157.4
[M]- 250.08467 157.4
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