CID 11688538

Chembl270717

Structural Information

Molecular Formula
C17H11ClFNO3
SMILES
C1=CC(=C(C(=C1)Cl)F)CC2=CC3=C(C=C2)NC=C(C3=O)C(=O)O
InChI
InChI=1S/C17H11ClFNO3/c18-13-3-1-2-10(15(13)19)6-9-4-5-14-11(7-9)16(21)12(8-20-14)17(22)23/h1-5,7-8H,6H2,(H,20,21)(H,22,23)
InChIKey
NNCDBLPXXVWRGR-UHFFFAOYSA-N
Compound name
6-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.04114 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.04842 170.0
[M+Na]+ 354.03036 181.3
[M-H]- 330.03386 173.2
[M+NH4]+ 349.07496 183.4
[M+K]+ 370.00430 173.4
[M+H-H2O]+ 314.03840 162.0
[M+HCOO]- 376.03934 183.1
[M+CH3COO]- 390.05499 204.5
[M+Na-2H]- 352.01581 173.1
[M]+ 331.04059 171.4
[M]- 331.04169 171.4
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.