CID 3065852

109142-57-6

Structural Information

Molecular Formula
C17H17F2N3O4
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCN(CC4)O)F)C(=O)O
InChI
InChI=1S/C17H17F2N3O4/c18-12-7-10-14(13(19)15(12)20-3-5-21(26)6-4-20)22(9-1-2-9)8-11(16(10)23)17(24)25/h7-9,26H,1-6H2,(H,24,25)
InChIKey
YSTNCJZFIFXIEF-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6,8-difluoro-7-(4-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

365.1187 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12598 188.7
[M+Na]+ 388.10792 199.2
[M-H]- 364.11142 190.8
[M+NH4]+ 383.15252 192.3
[M+K]+ 404.08186 191.1
[M+H-H2O]+ 348.11596 177.6
[M+HCOO]- 410.11690 198.7
[M+CH3COO]- 424.13255 215.7
[M+Na-2H]- 386.09337 186.8
[M]+ 365.11815 186.7
[M]- 365.11925 186.7
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