CID 170941528

Schembl27156309

Structural Information

Molecular Formula
C22H15BrClNO3
SMILES
CCOC(=O)C1=C2C(=CC3=CC=CC=C3N2C(=C1)C(=O)C4=CC=C(C=C4)Cl)Br
InChI
InChI=1S/C22H15BrClNO3/c1-2-28-22(27)16-12-19(21(26)13-7-9-15(24)10-8-13)25-18-6-4-3-5-14(18)11-17(23)20(16)25/h3-12H,2H2,1H3
InChIKey
RSOVQZJNUYSIHP-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-1-(4-chlorobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.99237 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.99965 199.9
[M+Na]+ 477.98159 213.5
[M-H]- 453.98509 210.2
[M+NH4]+ 473.02619 216.1
[M+K]+ 493.95553 200.1
[M+H-H2O]+ 437.98963 198.6
[M+HCOO]- 499.99057 213.8
[M+CH3COO]- 514.00622 212.3
[M+Na-2H]- 475.96704 202.1
[M]+ 454.99182 225.5
[M]- 454.99292 225.5
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

patents stripe