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]+ 295.00768 156.2
[M+Na]+ 316.98962 168.0
[M-H]- 292.99312 161.8
[M+NH4]+ 312.03422 174.8
[M+K]+ 332.96356 156.4
[M+H-H2O]+ 276.99766 154.8
[M+HCOO]- 338.99860 175.7
[M+CH3COO]- 353.01425 200.8
[M+Na-2H]- 314.97507 162.8
[M]+ 293.99985 175.7
[M]- 294.00095 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