CID 465939

Chembl261939

Structural Information

Molecular Formula
C18H22FN3O3
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C(C)C)F
InChI
InChI=1S/C18H22FN3O3/c1-10(2)22-9-13(18(24)25)17(23)12-6-14(19)16(7-15(12)22)21-5-4-20-11(3)8-21/h6-7,9-11,20H,4-5,8H2,1-3H3,(H,24,25)
InChIKey
WXIRGZXYHGQYSS-UHFFFAOYSA-N
Compound name
6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

347.16452 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17180 183.6
[M+Na]+ 370.15374 191.1
[M-H]- 346.15724 183.2
[M+NH4]+ 365.19834 192.5
[M+K]+ 386.12768 185.1
[M+H-H2O]+ 330.16178 173.5
[M+HCOO]- 392.16272 192.6
[M+CH3COO]- 406.17837 212.8
[M+Na-2H]- 368.13919 181.6
[M]+ 347.16397 179.4
[M]- 347.16507 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.