CID 170941531

Schembl30816197

Structural Information

Molecular Formula
C24H15BrN2O5
SMILES
COC(=O)C1=C2C(=CC3=CC=CC=C3N2C(=C1C(=O)OC)C(=O)C4=CC=C(C=C4)C#N)Br
InChI
InChI=1S/C24H15BrN2O5/c1-31-23(29)18-19(24(30)32-2)21(22(28)14-9-7-13(12-26)8-10-14)27-17-6-4-3-5-15(17)11-16(25)20(18)27/h3-11H,1-2H3
InChIKey
FRXGAQPAIPMJER-UHFFFAOYSA-N
Compound name
dimethyl 4-bromo-1-(4-cyanobenzoyl)pyrrolo[1,2-a]quinoline-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

490.01642 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.02370 212.9
[M+Na]+ 513.00564 226.7
[M-H]- 489.00914 219.4
[M+NH4]+ 508.05024 224.3
[M+K]+ 528.97958 212.5
[M+H-H2O]+ 473.01368 203.5
[M+HCOO]- 535.01462 228.2
[M+CH3COO]- 549.03027 240.2
[M+Na-2H]- 510.99109 211.9
[M]+ 490.01587 230.0
[M]- 490.01697 230.0
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