CID 465575

104456-05-5

Structural Information

Molecular Formula
C19H21BrFN3O3
SMILES
CNCC1CCN(C1)C2=C(C=C3C(=C2Br)N(C=C(C3=O)C(=O)O)C4CC4)F
InChI
InChI=1S/C19H21BrFN3O3/c1-22-7-10-4-5-23(8-10)17-14(21)6-12-16(15(17)20)24(11-2-3-11)9-13(18(12)25)19(26)27/h6,9-11,22H,2-5,7-8H2,1H3,(H,26,27)
InChIKey
GSKPQEGYUOKWAR-UHFFFAOYSA-N
Compound name
8-bromo-1-cyclopropyl-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

437.07504 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.08232 195.4
[M+Na]+ 460.06426 207.8
[M-H]- 436.06776 203.8
[M+NH4]+ 455.10886 204.2
[M+K]+ 476.03820 192.8
[M+H-H2O]+ 420.07230 192.7
[M+HCOO]- 482.07324 209.5
[M+CH3COO]- 496.08889 227.2
[M+Na-2H]- 458.04971 193.9
[M]+ 437.07449 214.1
[M]- 437.07559 214.1
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