CID 484044

Pnu-145185

Structural Information

Molecular Formula
C17H12ClFN2O2
SMILES
C1=CC2=C(C(=C1)F)NC=C(C2=O)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClFN2O2/c18-11-6-4-10(5-7-11)8-21-17(23)13-9-20-15-12(16(13)22)2-1-3-14(15)19/h1-7,9H,8H2,(H,20,22)(H,21,23)
InChIKey
ZUZVLSCMJSYXFG-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

16
Patents

330.05713 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06441 171.5
[M+Na]+ 353.04635 181.6
[M-H]- 329.04985 175.6
[M+NH4]+ 348.09095 185.2
[M+K]+ 369.02029 173.8
[M+H-H2O]+ 313.05439 162.8
[M+HCOO]- 375.05533 187.0
[M+CH3COO]- 389.07098 182.2
[M+Na-2H]- 351.03180 176.1
[M]+ 330.05658 172.1
[M]- 330.05768 172.1
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