CID 3003049

Chembl105807

Structural Information

Molecular Formula
C17H13BrN6S
SMILES
C1=CC=C2C(=C1)N=C(C3=CC=CN23)NNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C17H13BrN6S/c18-11-7-8-15(19-10-11)21-17(25)23-22-16-14-6-3-9-24(14)13-5-2-1-4-12(13)20-16/h1-10H,(H,20,22)(H2,19,21,23,25)
InChIKey
XQZAUCSOSCGUNU-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.0106 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01788 171.1
[M+Na]+ 434.99982 183.5
[M-H]- 411.00332 179.0
[M+NH4]+ 430.04442 185.5
[M+K]+ 450.97376 168.9
[M+H-H2O]+ 395.00786 168.8
[M+HCOO]- 457.00880 187.8
[M+CH3COO]- 471.02445 183.4
[M+Na-2H]- 432.98527 180.6
[M]+ 412.01005 191.4
[M]- 412.01115 191.4
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.