CID 484052

Schembl6199105

Structural Information

Molecular Formula
C21H14ClFN2O2S
SMILES
C1=CSC(=C1)C2=CC3=C(C(=C2)F)NC=C(C3=O)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H14ClFN2O2S/c22-14-5-3-12(4-6-14)10-25-21(27)16-11-24-19-15(20(16)26)8-13(9-17(19)23)18-2-1-7-28-18/h1-9,11H,10H2,(H,24,26)(H,25,27)
InChIKey
GPKUWVZXVACSID-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-thiophen-2-yl-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

412.04486 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05214 192.6
[M+Na]+ 435.03408 204.2
[M-H]- 411.03758 200.8
[M+NH4]+ 430.07868 205.4
[M+K]+ 451.00802 194.8
[M+H-H2O]+ 395.04212 184.2
[M+HCOO]- 457.04306 205.4
[M+CH3COO]- 471.05871 203.0
[M+Na-2H]- 433.01953 193.0
[M]+ 412.04431 197.4
[M]- 412.04541 197.4
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

patents stripe