CID 488262

Chembl1191590

Structural Information

Molecular Formula
C18H21F2N3O3
SMILES
CC(C)(CF)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C18H21F2N3O3/c1-18(2,10-19)23-9-12(17(25)26)16(24)11-7-13(20)15(8-14(11)23)22-5-3-21-4-6-22/h7-9,21H,3-6,10H2,1-2H3,(H,25,26)
InChIKey
ARXWHNLHTJUEBG-UHFFFAOYSA-N
Compound name
6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.1551 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16238 187.8
[M+Na]+ 388.14432 195.0
[M-H]- 364.14782 185.8
[M+NH4]+ 383.18892 195.7
[M+K]+ 404.11826 188.6
[M+H-H2O]+ 348.15236 176.8
[M+HCOO]- 410.15330 195.1
[M+CH3COO]- 424.16895 213.6
[M+Na-2H]- 386.12977 188.0
[M]+ 365.15455 182.1
[M]- 365.15565 182.1
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.