CID 170941534

Schembl27156313

Structural Information

Molecular Formula
C22H15BrN2O5
SMILES
CCOC(=O)C1=C2C(=CC3=CC=CC=C3N2C(=C1)C(=O)C4=CC=CC=C4[N+](=O)[O-])Br
InChI
InChI=1S/C22H15BrN2O5/c1-2-30-22(27)15-12-19(21(26)14-8-4-6-10-18(14)25(28)29)24-17-9-5-3-7-13(17)11-16(23)20(15)24/h3-12H,2H2,1H3
InChIKey
QYBWRAYVGMWQTN-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-1-(2-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

466.01642 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.02370 204.5
[M+Na]+ 489.00564 213.9
[M-H]- 465.00914 214.5
[M+NH4]+ 484.05024 217.6
[M+K]+ 504.97958 199.0
[M+H-H2O]+ 449.01368 205.7
[M+HCOO]- 511.01462 223.0
[M+CH3COO]- 525.03027 223.7
[M+Na-2H]- 486.99109 208.8
[M]+ 466.01587 226.6
[M]- 466.01697 226.6
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