CID 488378

Chembl371384

Structural Information

Molecular Formula
C19H24FN3O3
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O
InChI
InChI=1S/C19H24FN3O3/c1-19(2,3)23-11-13(18(25)26)17(24)12-9-14(20)16(10-15(12)23)22-7-5-21(4)6-8-22/h9-11H,5-8H2,1-4H3,(H,25,26)
InChIKey
FBHITSWCIBSYNP-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

361.18018 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.18746 189.2
[M+Na]+ 384.16940 197.4
[M-H]- 360.17290 190.2
[M+NH4]+ 379.21400 198.5
[M+K]+ 400.14334 192.1
[M+H-H2O]+ 344.17744 179.0
[M+HCOO]- 406.17838 198.7
[M+CH3COO]- 420.19403 216.8
[M+Na-2H]- 382.15485 189.2
[M]+ 361.17963 187.1
[M]- 361.18073 187.1
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

patents stripe