CID 488653

Chembl355972

Structural Information

Molecular Formula
C18H21F2N3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C18H21F2N3O3/c1-18(2,3)23-9-11(17(25)26)16(24)10-8-12(19)15(13(20)14(10)23)22-6-4-21-5-7-22/h8-9,21H,4-7H2,1-3H3,(H,25,26)
InChIKey
JLLJFRRJDWYHQW-UHFFFAOYSA-N
Compound name
1-tert-butyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

365.1551 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16238 188.6
[M+Na]+ 388.14432 196.8
[M-H]- 364.14782 187.1
[M+NH4]+ 383.18892 197.0
[M+K]+ 404.11826 190.5
[M+H-H2O]+ 348.15236 178.0
[M+HCOO]- 410.15330 195.9
[M+CH3COO]- 424.16895 214.3
[M+Na-2H]- 386.12977 188.0
[M]+ 365.15455 183.3
[M]- 365.15565 183.3
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