CID 3058475

75338-41-9

Structural Information

Molecular Formula
C17H19F2N3O3
SMILES
CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)N3CCN(CC3)C)F)C(=O)O
InChI
InChI=1S/C17H19F2N3O3/c1-3-21-9-11(17(24)25)16(23)10-8-12(18)15(13(19)14(10)21)22-6-4-20(2)5-7-22/h8-9H,3-7H2,1-2H3,(H,24,25)
InChIKey
RAOISAYCLQDOND-UHFFFAOYSA-N
Compound name
1-ethyl-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

351.13943 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14671 183.2
[M+Na]+ 374.12865 192.8
[M-H]- 350.13215 183.1
[M+NH4]+ 369.17325 192.9
[M+K]+ 390.10259 186.7
[M+H-H2O]+ 334.13669 171.8
[M+HCOO]- 396.13763 193.9
[M+CH3COO]- 410.15328 215.1
[M+Na-2H]- 372.11410 181.7
[M]+ 351.13888 180.3
[M]- 351.13998 180.3
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