CID 465938

Chembl273347

Structural Information

Molecular Formula
C17H20FN3O3
SMILES
CC(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O
InChI
InChI=1S/C17H20FN3O3/c1-10(2)21-9-12(17(23)24)16(22)11-7-13(18)15(8-14(11)21)20-5-3-19-4-6-20/h7-10,19H,3-6H2,1-2H3,(H,23,24)
InChIKey
QVHGVNXWZURUQJ-UHFFFAOYSA-N
Compound name
6-fluoro-4-oxo-7-piperazin-1-yl-1-propan-2-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

333.14886 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.15614 178.8
[M+Na]+ 356.13808 185.8
[M-H]- 332.14158 178.2
[M+NH4]+ 351.18268 188.0
[M+K]+ 372.11202 180.0
[M+H-H2O]+ 316.14612 168.5
[M+HCOO]- 378.14706 188.2
[M+CH3COO]- 392.16271 208.5
[M+Na-2H]- 354.12353 178.1
[M]+ 333.14831 173.9
[M]- 333.14941 173.9
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