CID 3022164

3-quinolinecarboxylic acid, 6-bromo-4-hydroxy-2-phenyl-, ethyl ester

Structural Information

Molecular Formula
C18H14BrNO3
SMILES
CCOC(=O)C1=C(NC2=C(C1=O)C=C(C=C2)Br)C3=CC=CC=C3
InChI
InChI=1S/C18H14BrNO3/c1-2-23-18(22)15-16(11-6-4-3-5-7-11)20-14-9-8-12(19)10-13(14)17(15)21/h3-10H,2H2,1H3,(H,20,21)
InChIKey
IFFQAIXYUJSVNJ-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-oxo-2-phenyl-1H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.01572 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02300 176.6
[M+Na]+ 394.00494 188.0
[M-H]- 370.00844 184.3
[M+NH4]+ 389.04954 191.6
[M+K]+ 409.97888 175.4
[M+H-H2O]+ 354.01298 174.6
[M+HCOO]- 416.01392 193.9
[M+CH3COO]- 430.02957 210.0
[M+Na-2H]- 391.99039 181.8
[M]+ 371.01517 196.5
[M]- 371.01627 196.5
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

No patent data available for this compound.