CID 464875

164662-41-3

Structural Information

Molecular Formula
C21H19F2N3O3
SMILES
CC1=CC(=C(C=C1)N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O)F
InChI
InChI=1S/C21H19F2N3O3/c1-12-2-3-17(15(22)8-12)26-11-14(21(28)29)20(27)13-9-16(23)19(10-18(13)26)25-6-4-24-5-7-25/h2-3,8-11,24H,4-7H2,1H3,(H,28,29)
InChIKey
YSBYRJYUZXQXTR-UHFFFAOYSA-N
Compound name
6-fluoro-1-(2-fluoro-4-methylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.13943 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14671 196.8
[M+Na]+ 422.12865 205.2
[M-H]- 398.13215 198.3
[M+NH4]+ 417.17325 203.0
[M+K]+ 438.10259 197.0
[M+H-H2O]+ 382.13669 183.7
[M+HCOO]- 444.13763 205.7
[M+CH3COO]- 458.15328 203.5
[M+Na-2H]- 420.11410 195.1
[M]+ 399.13888 190.8
[M]- 399.13998 190.8
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.