CID 15956623

Chembl204536

Structural Information

Molecular Formula
C13H12BrNO5
SMILES
C1=CC2=C(C=C1Br)C(=O)C(=CN2COCCO)C(=O)O
InChI
InChI=1S/C13H12BrNO5/c14-8-1-2-11-9(5-8)12(17)10(13(18)19)6-15(11)7-20-4-3-16/h1-2,5-6,16H,3-4,7H2,(H,18,19)
InChIKey
ZCHALJNKGHFFTR-UHFFFAOYSA-N
Compound name
6-bromo-1-(2-hydroxyethoxymethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.9899 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.99718 163.0
[M+Na]+ 363.97912 174.6
[M-H]- 339.98262 166.6
[M+NH4]+ 359.02372 178.8
[M+K]+ 379.95306 163.2
[M+H-H2O]+ 323.98716 161.8
[M+HCOO]- 385.98810 179.5
[M+CH3COO]- 400.00375 202.3
[M+Na-2H]- 361.96457 168.4
[M]+ 340.98935 184.7
[M]- 340.99045 184.7
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.