CID 688015

35086-59-0

Structural Information

Molecular Formula
C12H12O5
SMILES
CC(=O)C1=CC(=CC(=C1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3
InChIKey
QODJHYBESCIPOG-UHFFFAOYSA-N
Compound name
(3-acetyl-5-acetyloxyphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

167
Patents

236.06847 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 147.2
[M+Na]+ 259.05769 155.2
[M-H]- 235.06119 151.4
[M+NH4]+ 254.10229 165.1
[M+K]+ 275.03163 155.2
[M+H-H2O]+ 219.06573 141.3
[M+HCOO]- 281.06667 169.7
[M+CH3COO]- 295.08232 191.7
[M+Na-2H]- 257.04314 149.2
[M]+ 236.06792 152.2
[M]- 236.06902 152.2
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