CID 3078855

123016-42-2

Structural Information

Molecular Formula
C17H19FN4O3
SMILES
C1CC1N2C=C(C(=O)C3=C(C(=C(C=C32)N4CCNCC4)F)N)C(=O)O
InChI
InChI=1S/C17H19FN4O3/c18-14-12(21-5-3-20-4-6-21)7-11-13(15(14)19)16(23)10(17(24)25)8-22(11)9-1-2-9/h7-9,20H,1-6,19H2,(H,24,25)
InChIKey
YDCDVKGBYXKGGH-UHFFFAOYSA-N
Compound name
5-amino-1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

346.1441 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.15138 185.1
[M+Na]+ 369.13332 194.3
[M-H]- 345.13682 187.9
[M+NH4]+ 364.17792 188.9
[M+K]+ 385.10726 185.8
[M+H-H2O]+ 329.14136 175.1
[M+HCOO]- 391.14230 196.7
[M+CH3COO]- 405.15795 192.3
[M+Na-2H]- 367.11877 184.4
[M]+ 346.14355 181.1
[M]- 346.14465 181.1
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