CID 49758108

4-amino-8-bromoquinoline-3-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C12H11BrN2O2
SMILES
CCOC(=O)C1=CN=C2C(=C1N)C=CC=C2Br
InChI
InChI=1S/C12H11BrN2O2/c1-2-17-12(16)8-6-15-11-7(10(8)14)4-3-5-9(11)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKey
UVCACASLBBNWKP-UHFFFAOYSA-N
Compound name
ethyl 4-amino-8-bromoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

294.0004 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.007676 156.2
[M+Na]+ 316.989618 168.0
[M-H]- 292.993124 161.8
[M+NH4]+ 312.034223 174.8
[M+K]+ 332.963558 156.4
[M+H-H2O]+ 276.997660 154.8
[M+HCOO]- 338.998601 175.7
[M+CH3COO]- 353.014251 200.8
[M+Na-2H]- 314.975066 162.8
[M]+ 293.99985142 175.7
[M]- 294.00094858 175.7
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