CID 69169

1,2,4-triacetoxybenzene

Structural Information

Molecular Formula
C12H12O6
SMILES
CC(=O)OC1=CC(=C(C=C1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C12H12O6/c1-7(13)16-10-4-5-11(17-8(2)14)12(6-10)18-9(3)15/h4-6H,1-3H3
InChIKey
AESFGSJWSUZRGW-UHFFFAOYSA-N
Compound name
(3,4-diacetyloxyphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

310
Patents

252.06339 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.070666 150.1
[M+Na]+ 275.052608 158.1
[M-H]- 251.056114 154.3
[M+NH4]+ 270.097213 167.4
[M+K]+ 291.026548 158.6
[M+H-H2O]+ 235.060650 144.0
[M+HCOO]- 297.061591 172.8
[M+CH3COO]- 311.077241 193.2
[M+Na-2H]- 273.038056 152.2
[M]+ 252.06284142 156.5
[M]- 252.06393858 156.5
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