CID 510381

1-(6-amino-3,5-difluoro-2-pyridyl)-6,8-difluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C19H15F4N5O3
SMILES
C1CN(CCN1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F
InChI
InChI=1S/C19H15F4N5O3/c20-10-5-8-14(13(23)15(10)27-3-1-25-2-4-27)28(7-9(16(8)29)19(30)31)18-12(22)6-11(21)17(24)26-18/h5-7,25H,1-4H2,(H2,24,26)(H,30,31)
InChIKey
MGVBTVKBWKBQES-UHFFFAOYSA-N
Compound name
1-(6-amino-3,5-difluoropyridin-2-yl)-6,8-difluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.1111 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11838 205.9
[M+Na]+ 460.10032 216.4
[M-H]- 436.10382 204.2
[M+NH4]+ 455.14492 209.1
[M+K]+ 476.07426 207.0
[M+H-H2O]+ 420.10836 191.1
[M+HCOO]- 482.10930 212.3
[M+CH3COO]- 496.12495 211.3
[M+Na-2H]- 458.08577 202.3
[M]+ 437.11055 197.4
[M]- 437.11165 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.