CID 492459

Chembl104123

Structural Information

Molecular Formula
C16H14O6
SMILES
CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)OC(=O)C
InChI
InChI=1S/C16H14O6/c1-7-5-10-14(11(19)6-12(21-4)15(10)20)16(22-9(3)18)13(7)8(2)17/h5-6H,1-4H3
InChIKey
OKURTLPWYMESEB-UHFFFAOYSA-N
Compound name
(2-acetyl-6-methoxy-3-methyl-5,8-dioxonaphthalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.07904 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 160.0
[M+Na]+ 325.06826 170.2
[M-H]- 301.07176 165.6
[M+NH4]+ 320.11286 176.8
[M+K]+ 341.04220 168.8
[M+H-H2O]+ 285.07630 154.0
[M+HCOO]- 347.07724 180.5
[M+CH3COO]- 361.09289 208.2
[M+Na-2H]- 323.05371 161.1
[M]+ 302.07849 166.8
[M]- 302.07959 166.8
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

No patent data available for this compound.