CID 484049

Schembl6198668

Structural Information

Molecular Formula
C20H13ClFN3O2S
SMILES
C1=CC(=CC=C1CNC(=O)C2=CNC3=C(C2=O)C=C(C=C3F)C4=NC=CS4)Cl
InChI
InChI=1S/C20H13ClFN3O2S/c21-13-3-1-11(2-4-13)9-25-19(27)15-10-24-17-14(18(15)26)7-12(8-16(17)22)20-23-5-6-28-20/h1-8,10H,9H2,(H,24,26)(H,25,27)
InChIKey
VKVDPUCFUMGBCV-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-fluoro-4-oxo-6-(1,3-thiazol-2-yl)-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

413.0401 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04738 191.6
[M+Na]+ 436.02932 203.7
[M-H]- 412.03282 198.6
[M+NH4]+ 431.07392 203.1
[M+K]+ 452.00326 194.2
[M+H-H2O]+ 396.03736 182.6
[M+HCOO]- 458.03830 203.4
[M+CH3COO]- 472.05395 201.7
[M+Na-2H]- 434.01477 192.6
[M]+ 413.03955 196.5
[M]- 413.04065 196.5
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

patents stripe