CID 484057

Schembl6201231

Structural Information

Molecular Formula
C21H20ClFN2O3
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(C=C3F)CCCCO)Cl
InChI
InChI=1S/C21H20ClFN2O3/c22-15-6-4-13(5-7-15)11-25-21(28)17-12-24-19-16(20(17)27)9-14(10-18(19)23)3-1-2-8-26/h4-7,9-10,12,26H,1-3,8,11H2,(H,24,27)(H,25,28)
InChIKey
BKMMZMGCCUYPSL-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(4-hydroxybutyl)-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

402.11465 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12193 192.6
[M+Na]+ 425.10387 201.0
[M-H]- 401.10737 194.9
[M+NH4]+ 420.14847 202.7
[M+K]+ 441.07781 192.5
[M+H-H2O]+ 385.11191 183.4
[M+HCOO]- 447.11285 205.2
[M+CH3COO]- 461.12850 220.8
[M+Na-2H]- 423.08932 194.0
[M]+ 402.11410 194.5
[M]- 402.11520 194.5
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.