CID 72580

6-bromo-1-(ethoxycarbonyl)-3-methyl-7h-dibenz(f,ij)isoquinoline-2,7(3h)-dione

Structural Information

Molecular Formula
C20H14BrNO4
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=CC(=C42)N(C1=O)C)Br
InChI
InChI=1S/C20H14BrNO4/c1-3-26-20(25)17-14-10-6-4-5-7-11(10)18(23)15-12(21)8-9-13(16(14)15)22(2)19(17)24/h4-9H,3H2,1-2H3
InChIKey
QMEYRRLFSLHNJG-UHFFFAOYSA-N
Compound name
ethyl 10-bromo-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.01062 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.01790 186.7
[M+Na]+ 433.99984 199.7
[M-H]- 410.00334 193.9
[M+NH4]+ 429.04444 203.2
[M+K]+ 449.97378 188.2
[M+H-H2O]+ 394.00788 184.3
[M+HCOO]- 456.00882 201.3
[M+CH3COO]- 470.02447 199.0
[M+Na-2H]- 431.98529 192.0
[M]+ 411.01007 210.5
[M]- 411.01117 210.5
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

patents stripe