CID 9868368

Bederocin

Structural Information

Molecular Formula
C20H21BrFN3OS
SMILES
CC1=C(SC(=C1Br)C(=C)F)CNCCCNC2=CC(=O)C3=CC=CC=C3N2
InChI
InChI=1S/C20H21BrFN3OS/c1-12-17(27-20(13(2)22)19(12)21)11-23-8-5-9-24-18-10-16(26)14-6-3-4-7-15(14)25-18/h3-4,6-7,10,23H,2,5,8-9,11H2,1H3,(H2,24,25,26)
InChIKey
BGJMKHPWCFXMOW-UHFFFAOYSA-N
Compound name
2-[3-[[4-bromo-5-(1-fluoroethenyl)-3-methylthiophen-2-yl]methylamino]propylamino]-1H-quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

55
Patents

449.05728 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.06456 190.1
[M+Na]+ 472.04650 201.7
[M-H]- 448.05000 196.7
[M+NH4]+ 467.09110 204.5
[M+K]+ 488.02044 185.4
[M+H-H2O]+ 432.05454 187.2
[M+HCOO]- 494.05548 204.8
[M+CH3COO]- 508.07113 228.0
[M+Na-2H]- 470.03195 191.2
[M]+ 449.05673 210.6
[M]- 449.05783 210.6
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