CID 463744

155188-32-2

Structural Information

Molecular Formula
C21H20FN3O3
SMILES
CC1=CC=CC=C1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C21H20FN3O3/c1-13-4-2-3-5-17(13)25-12-15(21(27)28)20(26)14-10-16(22)19(11-18(14)25)24-8-6-23-7-9-24/h2-5,10-12,23H,6-9H2,1H3,(H,27,28)
InChIKey
UNDKSFYVMMPOSB-UHFFFAOYSA-N
Compound name
6-fluoro-1-(2-methylphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.14886 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.15614 192.7
[M+Na]+ 404.13808 200.1
[M-H]- 380.14158 195.2
[M+NH4]+ 399.18268 199.4
[M+K]+ 420.11202 192.3
[M+H-H2O]+ 364.14612 180.4
[M+HCOO]- 426.14706 202.7
[M+CH3COO]- 440.16271 199.7
[M+Na-2H]- 402.12353 192.4
[M]+ 381.14831 187.3
[M]- 381.14941 187.3
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

No patent data available for this compound.