CID 461426

Pd 135305

Structural Information

Molecular Formula
C17H18FN3O3
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)C4CNCCN4)F)C(=O)O
InChI
InChI=1S/C17H18FN3O3/c18-13-5-11-15(6-10(13)14-7-19-3-4-20-14)21(9-1-2-9)8-12(16(11)22)17(23)24/h5-6,8-9,14,19-20H,1-4,7H2,(H,23,24)
InChIKey
RPPBMSLLIIVMJU-UHFFFAOYSA-N
Compound name
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-2-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

331.1332 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14048 181.1
[M+Na]+ 354.12242 189.8
[M-H]- 330.12592 182.6
[M+NH4]+ 349.16702 185.1
[M+K]+ 370.09636 181.0
[M+H-H2O]+ 314.13046 171.1
[M+HCOO]- 376.13140 190.9
[M+CH3COO]- 390.14705 188.1
[M+Na-2H]- 352.10787 180.9
[M]+ 331.13265 176.3
[M]- 331.13375 176.3
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