CID 60605

Orbifloxacin

Structural Information

Molecular Formula
C19H20F3N3O3
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F
InChI
InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
InChIKey
QIPQASLPWJVQMH-DTORHVGOSA-N
Compound name
1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

100
References

3779
Patents

395.1457 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15298 196.6
[M+Na]+ 418.13492 208.1
[M-H]- 394.13842 197.7
[M+NH4]+ 413.17952 199.6
[M+K]+ 434.10886 198.4
[M+H-H2O]+ 378.14296 184.8
[M+HCOO]- 440.14390 204.6
[M+CH3COO]- 454.15955 224.3
[M+Na-2H]- 416.12037 191.7
[M]+ 395.14515 193.6
[M]- 395.14625 193.6
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