CID 66492

6-bromo-3-methyl-3h-dibenz[f,ij]isoquinoline-2,7-dione

Structural Information

Molecular Formula
C17H10BrNO2
SMILES
CN1C2=C3C(=CC1=O)C4=CC=CC=C4C(=O)C3=C(C=C2)Br
InChI
InChI=1S/C17H10BrNO2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,1H3
InChIKey
QTNAUUGQZYCWGQ-UHFFFAOYSA-N
Compound name
10-bromo-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

15
Patents

338.9895 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.99678 169.0
[M+Na]+ 361.97872 183.3
[M-H]- 337.98222 176.6
[M+NH4]+ 357.02332 188.6
[M+K]+ 377.95266 170.8
[M+H-H2O]+ 321.98676 167.4
[M+HCOO]- 383.98770 185.5
[M+CH3COO]- 398.00335 182.9
[M+Na-2H]- 359.96417 177.4
[M]+ 338.98895 190.4
[M]- 338.99005 190.4
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