CID 58258

Rufloxacin

Structural Information

Molecular Formula
C17H18FN3O3S
SMILES
CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F
InChI
InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24)
InChIKey
NJCJBUHJQLFDSW-UHFFFAOYSA-N
Compound name
7-fluoro-6-(4-methylpiperazin-1-yl)-10-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

122
References

29430
Patents

363.1053 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.11258 182.3
[M+Na]+ 386.09452 189.9
[M-H]- 362.09802 182.6
[M+NH4]+ 381.13912 192.8
[M+K]+ 402.06846 183.9
[M+H-H2O]+ 346.10256 172.4
[M+HCOO]- 408.10350 186.2
[M+CH3COO]- 422.11915 189.8
[M+Na-2H]- 384.07997 182.2
[M]+ 363.10475 180.6
[M]- 363.10585 180.6
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