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

literature stripe

Patent stripe

patents stripe