CID 12504948

Chembl3588899

Structural Information

Molecular Formula
C13H12O7
SMILES
CC(=O)OC1=C(C(=O)C(=CC=C1)OC(=O)C)OC(=O)C
InChI
InChI=1S/C13H12O7/c1-7(14)18-10-5-4-6-11(19-8(2)15)13(12(10)17)20-9(3)16/h4-6H,1-3H3
InChIKey
CMUKXAMQHWHBQO-UHFFFAOYSA-N
Compound name
(2,4-diacetyloxy-3-oxocyclohepta-1,4,6-trien-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2508
Patents

280.0583 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06558 148.0
[M+Na]+ 303.04752 154.4
[M-H]- 279.05102 153.6
[M+NH4]+ 298.09212 163.1
[M+K]+ 319.02146 160.8
[M+H-H2O]+ 263.05556 143.0
[M+HCOO]- 325.05650 170.0
[M+CH3COO]- 339.07215 199.5
[M+Na-2H]- 301.03297 149.3
[M]+ 280.05775 152.4
[M]- 280.05885 152.4
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