CID 9799240

Chembl131685

Structural Information

Molecular Formula
C17H17ClFN3O3
SMILES
C[C@H]1[C@@H](CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4CC4)F)N
InChI
InChI=1S/C17H17ClFN3O3/c1-7-12(20)6-21(7)15-11(19)4-9-14(13(15)18)22(8-2-3-8)5-10(16(9)23)17(24)25/h4-5,7-8,12H,2-3,6,20H2,1H3,(H,24,25)/t7-,12+/m0/s1
InChIKey
FGAPXYWEQVSGDJ-JVXZTZIISA-N
Compound name
7-[(2S,3R)-3-amino-2-methylazetidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

365.09424 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10152 182.1
[M+Na]+ 388.08346 192.1
[M+NH4]+ 383.12806 184.8
[M+K]+ 404.05740 189.4
[M-H]- 364.08696 188.0
[M+Na-2H]- 386.06891 185.6
[M]+ 365.09369 185.2
[M]- 365.09479 185.2
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