CID 5277113

Schembl1046015

Structural Information

Molecular Formula
C19H15BrClNO4
SMILES
C1=CC2=C(C=C1CC3=C(C=CC(=C3)Br)Cl)C(=O)C(=CN2CCO)C(=O)O
InChI
InChI=1S/C19H15BrClNO4/c20-13-2-3-16(21)12(9-13)7-11-1-4-17-14(8-11)18(24)15(19(25)26)10-22(17)5-6-23/h1-4,8-10,23H,5-7H2,(H,25,26)
InChIKey
ANSVDCQBSLJANY-UHFFFAOYSA-N
Compound name
6-[(5-bromo-2-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

434.9873 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.99458 187.2
[M+Na]+ 457.97652 200.0
[M-H]- 433.98002 194.0
[M+NH4]+ 453.02112 200.4
[M+K]+ 473.95046 185.7
[M+H-H2O]+ 417.98456 185.9
[M+HCOO]- 479.98550 198.5
[M+CH3COO]- 494.00115 219.0
[M+Na-2H]- 455.96197 190.1
[M]+ 434.98675 210.1
[M]- 434.98785 210.1
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