CID 318242

1,4-dimethyl-2,3,5-triacetoxybenzene

Structural Information

Molecular Formula
C14H16O6
SMILES
CC1=CC(=C(C(=C1OC(=O)C)OC(=O)C)C)OC(=O)C
InChI
InChI=1S/C14H16O6/c1-7-6-12(18-9(3)15)8(2)14(20-11(5)17)13(7)19-10(4)16/h6H,1-5H3
InChIKey
SUMRGNMUYSMSIM-UHFFFAOYSA-N
Compound name
(3,4-diacetyloxy-2,5-dimethylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

280.0947 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10198 156.8
[M+Na]+ 303.08392 165.7
[M-H]- 279.08742 161.4
[M+NH4]+ 298.12852 173.5
[M+K]+ 319.05786 166.0
[M+H-H2O]+ 263.09196 150.9
[M+HCOO]- 325.09290 178.7
[M+CH3COO]- 339.10855 201.8
[M+Na-2H]- 301.06937 156.6
[M]+ 280.09415 164.8
[M]- 280.09525 164.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe