CID 14905660

134478-75-4

Structural Information

Molecular Formula
C13H7ClFNO3
SMILES
C#CCN1C=C(C(=O)C2=CC(=C(C=C21)Cl)F)C(=O)O
InChI
InChI=1S/C13H7ClFNO3/c1-2-3-16-6-8(13(18)19)12(17)7-4-10(15)9(14)5-11(7)16/h1,4-6H,3H2,(H,18,19)
InChIKey
IEVUQFZEDWGPAQ-UHFFFAOYSA-N
Compound name
7-chloro-6-fluoro-4-oxo-1-prop-2-ynylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.00986 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.01714 154.7
[M+Na]+ 301.99908 169.0
[M-H]- 278.00258 154.6
[M+NH4]+ 297.04368 169.4
[M+K]+ 317.97302 161.1
[M+H-H2O]+ 262.00712 142.6
[M+HCOO]- 324.00806 164.5
[M+CH3COO]- 338.02371 203.6
[M+Na-2H]- 299.98453 157.0
[M]+ 279.00931 152.1
[M]- 279.01041 152.1
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.