CID 3016367

4-(2-acetoxyacetyl)phenyl acetate

Structural Information

Molecular Formula
C12H12O5
SMILES
CC(=O)OCC(=O)C1=CC=C(C=C1)OC(=O)C
InChI
InChI=1S/C12H12O5/c1-8(13)16-7-12(15)10-3-5-11(6-4-10)17-9(2)14/h3-6H,7H2,1-2H3
InChIKey
UYGKCTFMRDCXJL-UHFFFAOYSA-N
Compound name
[2-(4-acetyloxyphenyl)-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

236.06847 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 148.6
[M+Na]+ 259.05769 155.7
[M-H]- 235.06119 152.4
[M+NH4]+ 254.10229 166.2
[M+K]+ 275.03163 155.5
[M+H-H2O]+ 219.06573 142.4
[M+HCOO]- 281.06667 171.0
[M+CH3COO]- 295.08232 190.4
[M+Na-2H]- 257.04314 151.1
[M]+ 236.06792 153.2
[M]- 236.06902 153.2
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