CID 6479235

N-[(4-chlorophenyl)methyl]-8-fluoro-6-[(z)-3-hydroxyprop-1-enyl]-1-methyl-4-oxo-quinoline-3-carboxamide

Structural Information

Molecular Formula
C21H18ClFN2O3
SMILES
CN1C=C(C(=O)C2=C1C(=CC(=C2)/C=C\CO)F)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClFN2O3/c1-25-12-17(21(28)24-11-13-4-6-15(22)7-5-13)20(27)16-9-14(3-2-8-26)10-18(23)19(16)25/h2-7,9-10,12,26H,8,11H2,1H3,(H,24,28)/b3-2-
InChIKey
YRJSPSHBIUBSBT-IHWYPQMZSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-6-[(Z)-3-hydroxyprop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

400.099 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10628 192.6
[M+Na]+ 423.08822 202.8
[M-H]- 399.09172 196.7
[M+NH4]+ 418.13282 203.8
[M+K]+ 439.06216 194.5
[M+H-H2O]+ 383.09626 183.3
[M+HCOO]- 445.09720 206.9
[M+CH3COO]- 459.11285 223.0
[M+Na-2H]- 421.07367 193.6
[M]+ 400.09845 196.0
[M]- 400.09955 196.0
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.