CID 488324

Chembl1194663

Structural Information

Molecular Formula
C17H19F2N3O3
SMILES
CC(C)(CF)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC(C3)N)F)C(=O)O
InChI
InChI=1S/C17H19F2N3O3/c1-17(2,8-18)22-7-11(16(24)25)15(23)10-3-12(19)14(4-13(10)22)21-5-9(20)6-21/h3-4,7,9H,5-6,8,20H2,1-2H3,(H,24,25)
InChIKey
SWWFWPUXAYGINK-UHFFFAOYSA-N
Compound name
7-(3-aminoazetidin-1-yl)-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.13943 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14671 187.6
[M+Na]+ 374.12865 195.1
[M-H]- 350.13215 188.4
[M+NH4]+ 369.17325 191.8
[M+K]+ 390.10259 193.4
[M+H-H2O]+ 334.13669 171.9
[M+HCOO]- 396.13763 199.4
[M+CH3COO]- 410.15328 219.5
[M+Na-2H]- 372.11410 186.6
[M]+ 351.13888 193.8
[M]- 351.13998 193.8
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.