CID 172054182

Dimethyl 1-benzoyl-4- bromopyrrolo[1,2-a]quinoline-3- 2,3-dicarboxylate

Structural Information

Molecular Formula
C29H20BrNO5
SMILES
COC(=O)C1=C2C(=CC3=CC=CC=C3N2C(=C1C(=O)OC)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)Br
InChI
InChI=1S/C29H20BrNO5/c1-35-28(33)23-24(29(34)36-2)26(31-22-11-7-6-10-20(22)16-21(30)25(23)31)27(32)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-16H,1-2H3
InChIKey
UHMOQLVEUDIQAY-UHFFFAOYSA-N
Compound name
dimethyl 4-bromo-1-(4-phenylbenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.0525 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.05978 225.7
[M+Na]+ 564.04172 235.4
[M-H]- 540.04522 238.3
[M+NH4]+ 559.08632 236.2
[M+K]+ 580.01566 224.8
[M+H-H2O]+ 524.04976 221.9
[M+HCOO]- 586.05070 241.5
[M+CH3COO]- 600.06635 235.5
[M+Na-2H]- 562.02717 224.8
[M]+ 541.05195 249.5
[M]- 541.05305 249.5
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

No patent data available for this compound.