CID 378440

Nsc660978

Structural Information

Molecular Formula
C12H9BrO3
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C(=CC2=O)Br
InChI
InChI=1S/C12H9BrO3/c1-6-3-7-9(14)5-8(13)12(15)11(7)10(4-6)16-2/h3-5H,1-2H3
InChIKey
HFDAFGDBMLSVEX-UHFFFAOYSA-N
Compound name
2-bromo-8-methoxy-6-methylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9735 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98078 148.8
[M+Na]+ 302.96272 162.7
[M-H]- 278.96622 156.8
[M+NH4]+ 298.00732 170.3
[M+K]+ 318.93666 151.8
[M+H-H2O]+ 262.97076 149.1
[M+HCOO]- 324.97170 169.1
[M+CH3COO]- 338.98735 198.0
[M+Na-2H]- 300.94817 155.2
[M]+ 279.97295 170.3
[M]- 279.97405 170.3
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

No patent data available for this compound.