CID 15956633

Chembl204608

Structural Information

Molecular Formula
C15H16BrNO5
SMILES
CCOC(=O)C1=CN(C2=C(C1=O)C=C(C=C2)Br)COCCO
InChI
InChI=1S/C15H16BrNO5/c1-2-22-15(20)12-8-17(9-21-6-5-18)13-4-3-10(16)7-11(13)14(12)19/h3-4,7-8,18H,2,5-6,9H2,1H3
InChIKey
ULRMNOWEDINADW-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-1-(2-hydroxyethoxymethyl)-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.02118 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.02846 171.6
[M+Na]+ 392.01040 183.0
[M-H]- 368.01390 176.2
[M+NH4]+ 387.05500 187.2
[M+K]+ 407.98434 172.0
[M+H-H2O]+ 352.01844 170.0
[M+HCOO]- 414.01938 189.0
[M+CH3COO]- 428.03503 209.3
[M+Na-2H]- 389.99585 176.5
[M]+ 369.02063 195.7
[M]- 369.02173 195.7
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

No patent data available for this compound.