CID 488322

Chembl26141

Structural Information

Molecular Formula
C19H22FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CC4CC3CN4)F)C(=O)O
InChI
InChI=1S/C19H22FN3O3/c1-19(2,3)23-9-13(18(25)26)17(24)12-5-14(20)16(6-15(12)23)22-8-10-4-11(22)7-21-10/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,25,26)
InChIKey
RYQSZLBAAXBMHA-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

359.16452 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.17180 188.2
[M+Na]+ 382.15374 196.9
[M-H]- 358.15724 188.5
[M+NH4]+ 377.19834 202.3
[M+K]+ 398.12768 191.0
[M+H-H2O]+ 342.16178 181.0
[M+HCOO]- 404.16272 197.5
[M+CH3COO]- 418.17837 213.3
[M+Na-2H]- 380.13919 186.1
[M]+ 359.16397 186.9
[M]- 359.16507 186.9
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