CID 15347191

117528-65-1

Structural Information

Molecular Formula
C14H8ClFN2O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)Cl)F)C(=O)O
InChI
InChI=1S/C14H8ClFN2O3/c15-11-8(4-17)12-7(3-10(11)16)13(19)9(14(20)21)5-18(12)6-1-2-6/h3,5-6H,1-2H2,(H,20,21)
InChIKey
PXTYIFUOEXJZEN-UHFFFAOYSA-N
Compound name
7-chloro-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

306.02075 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02803 159.4
[M+Na]+ 329.00997 178.8
[M-H]- 305.01347 165.2
[M+NH4]+ 324.05457 170.8
[M+K]+ 344.98391 167.5
[M+H-H2O]+ 289.01801 149.1
[M+HCOO]- 351.01895 173.1
[M+CH3COO]- 365.03460 214.7
[M+Na-2H]- 326.99542 163.1
[M]+ 306.02020 161.2
[M]- 306.02130 161.2
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

patents stripe