CID 3003040

Chembl107099

Structural Information

Molecular Formula
C19H15BrFN5OS
SMILES
C1=CC2=C(C(=C1)F)N3C=CC=C3C(=O)N2CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C19H15BrFN5OS/c20-12-6-7-16(23-11-12)24-19(28)22-8-10-26-14-4-1-3-13(21)17(14)25-9-2-5-15(25)18(26)27/h1-7,9,11H,8,10H2,(H2,22,23,24,28)
InChIKey
ZBBQEKIXWQOPJQ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(9-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.01648 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.02376 187.2
[M+Na]+ 482.00570 201.0
[M-H]- 458.00920 194.3
[M+NH4]+ 477.05030 200.4
[M+K]+ 497.97964 185.8
[M+H-H2O]+ 442.01374 184.3
[M+HCOO]- 504.01468 201.5
[M+CH3COO]- 518.03033 198.8
[M+Na-2H]- 479.99115 192.7
[M]+ 459.01593 209.2
[M]- 459.01703 209.2
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.