CID 170941526

Schembl30816117

Structural Information

Molecular Formula
C24H18BrNO6
SMILES
COC1=CC=C(C=C1)C(=O)C2=C(C(=C3N2C4=CC=CC=C4C=C3Br)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H18BrNO6/c1-30-15-10-8-13(9-11-15)22(27)21-19(24(29)32-3)18(23(28)31-2)20-16(25)12-14-6-4-5-7-17(14)26(20)21/h4-12H,1-3H3
InChIKey
MCYYHPLXXXLPPT-UHFFFAOYSA-N
Compound name
dimethyl 4-bromo-1-(4-methoxybenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

495.03174 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.03902 208.7
[M+Na]+ 518.02096 219.9
[M-H]- 494.02446 219.1
[M+NH4]+ 513.06556 221.9
[M+K]+ 533.99490 210.2
[M+H-H2O]+ 478.02900 206.3
[M+HCOO]- 540.02994 225.6
[M+CH3COO]- 554.04559 234.9
[M+Na-2H]- 516.00641 209.1
[M]+ 495.03119 235.4
[M]- 495.03229 235.4
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