CID 49758124

4-amino-8-bromo-6-methylquinoline-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C13H13BrN2O2
SMILES
CCOC(=O)C1=CN=C2C(=CC(=CC2=C1N)C)Br
InChI
InChI=1S/C13H13BrN2O2/c1-3-18-13(17)9-6-16-12-8(11(9)15)4-7(2)5-10(12)14/h4-6H,3H2,1-2H3,(H2,15,16)
InChIKey
XXRCSCXQXKJDKV-UHFFFAOYSA-N
Compound name
ethyl 4-amino-8-bromo-6-methylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.01605 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.02333 160.7
[M+Na]+ 331.00527 173.0
[M-H]- 307.00877 166.5
[M+NH4]+ 326.04987 179.1
[M+K]+ 346.97921 161.2
[M+H-H2O]+ 291.01331 159.3
[M+HCOO]- 353.01425 179.8
[M+CH3COO]- 367.02990 204.8
[M+Na-2H]- 328.99072 166.1
[M]+ 308.01550 180.9
[M]- 308.01660 180.9
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