CID 5271835

354812-24-1

Structural Information

Molecular Formula
C19H19F4N3O4
SMILES
COC1=C2C(=CC(=C1N3CCNC(C3)C(F)F)F)C(=O)C(=CN2[C@@H]4C[C@@H]4F)C(=O)O
InChI
InChI=1S/C19H19F4N3O4/c1-30-17-14-8(16(27)9(19(28)29)6-26(14)13-5-10(13)20)4-11(21)15(17)25-3-2-24-12(7-25)18(22)23/h4,6,10,12-13,18,24H,2-3,5,7H2,1H3,(H,28,29)/t10-,12?,13+/m0/s1
InChIKey
JXZNZMZMRGFJQF-RDWQBYKPSA-N
Compound name
7-[3-(difluoromethyl)piperazin-1-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.13116 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.13844 198.9
[M+Na]+ 452.12038 209.0
[M-H]- 428.12388 198.4
[M+NH4]+ 447.16498 200.0
[M+K]+ 468.09432 200.0
[M+H-H2O]+ 412.12842 186.1
[M+HCOO]- 474.12936 205.2
[M+CH3COO]- 488.14501 228.6
[M+Na-2H]- 450.10583 193.5
[M]+ 429.13061 195.4
[M]- 429.13171 195.4
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.