CID 465558

Pd163450

Structural Information

Molecular Formula
C19H21BrFN3O3
SMILES
CC1CN(CC(N1)C)C2=C(C=C3C(=C2Br)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21BrFN3O3/c1-9-6-23(7-10(2)22-9)17-14(21)5-12-16(15(17)20)24(11-3-4-11)8-13(18(12)25)19(26)27/h5,8-11,22H,3-4,6-7H2,1-2H3,(H,26,27)
InChIKey
LJEBGJQHONMAJY-UHFFFAOYSA-N
Compound name
8-bromo-1-cyclopropyl-7-(3,5-dimethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

437.07504 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08232 200.6
[M+Na]+ 460.06426 213.2
[M-H]- 436.06776 206.3
[M+NH4]+ 455.10886 206.2
[M+K]+ 476.03820 197.6
[M+H-H2O]+ 420.07230 197.1
[M+HCOO]- 482.07324 209.1
[M+CH3COO]- 496.08889 209.2
[M+Na-2H]- 458.04971 198.6
[M]+ 437.07449 217.0
[M]- 437.07559 217.0
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.