CID 908450

Ddn

Structural Information

Molecular Formula
C14H8Cl2O6
SMILES
CC(=O)OC1=C2C(=C(C=C1)OC(=O)C)C(=O)C(=C(C2=O)Cl)Cl
InChI
InChI=1S/C14H8Cl2O6/c1-5(17)21-7-3-4-8(22-6(2)18)10-9(7)13(19)11(15)12(16)14(10)20/h3-4H,1-2H3
InChIKey
QIJKSJNUTOPANC-UHFFFAOYSA-N
Compound name
(4-acetyloxy-6,7-dichloro-5,8-dioxonaphthalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

341.9698 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.97708 161.2
[M+Na]+ 364.95902 173.6
[M-H]- 340.96252 166.7
[M+NH4]+ 360.00362 178.1
[M+K]+ 380.93296 169.8
[M+H-H2O]+ 324.96706 157.8
[M+HCOO]- 386.96800 173.3
[M+CH3COO]- 400.98365 209.4
[M+Na-2H]- 362.94447 162.6
[M]+ 341.96925 170.8
[M]- 341.97035 170.8
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