CID 3003046

Chembl418833

Structural Information

Molecular Formula
C19H15BrFN5OS
SMILES
C1=CC2=C(C(=C1)F)N=C(C3=CC=CN23)OCCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-27-18-15-5-2-9-26(15)14-4-1-3-13(21)17(14)25-18/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
InChIKey
ITEOYMDBIKROSG-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(6-fluoropyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.01648 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.02376 186.0
[M+Na]+ 482.00570 198.8
[M-H]- 458.00920 192.7
[M+NH4]+ 477.05030 199.0
[M+K]+ 497.97964 184.2
[M+H-H2O]+ 442.01374 182.9
[M+HCOO]- 504.01468 200.2
[M+CH3COO]- 518.03033 197.4
[M+Na-2H]- 479.99115 192.3
[M]+ 459.01593 208.2
[M]- 459.01703 208.2
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

No patent data available for this compound.