CID 170941523

Schembl30816139

Structural Information

Molecular Formula
C23H15BrClNO5
SMILES
COC(=O)C1=C2C(=CC3=CC=CC=C3N2C(=C1C(=O)OC)C(=O)C4=CC=C(C=C4)Cl)Br
InChI
InChI=1S/C23H15BrClNO5/c1-30-22(28)17-18(23(29)31-2)20(21(27)12-7-9-14(25)10-8-12)26-16-6-4-3-5-13(16)11-15(24)19(17)26/h3-11H,1-2H3
InChIKey
MDRROVYMFKEZMC-UHFFFAOYSA-N
Compound name
dimethyl 4-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

498.9822 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.98948 206.5
[M+Na]+ 521.97142 219.6
[M-H]- 497.97492 217.0
[M+NH4]+ 517.01602 220.8
[M+K]+ 537.94536 207.8
[M+H-H2O]+ 481.97946 205.1
[M+HCOO]- 543.98040 219.4
[M+CH3COO]- 557.99605 233.3
[M+Na-2H]- 519.95687 207.0
[M]+ 498.98165 234.0
[M]- 498.98275 234.0
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