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

2
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

literature stripe

Patent stripe

patents stripe