CID 400170

Chembl107586

Structural Information

Molecular Formula
C17H13BrN6O
SMILES
C1=CC=C2C(=C1)N=C(C3=CC=CN23)NNC(=O)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C17H13BrN6O/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
JMYCUZLCGKVQJT-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-(pyrrolo[1,2-a]quinoxalin-4-ylamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.03342 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04070 176.4
[M+Na]+ 419.02264 187.1
[M-H]- 395.02614 184.1
[M+NH4]+ 414.06724 190.1
[M+K]+ 434.99658 174.0
[M+H-H2O]+ 379.03068 172.4
[M+HCOO]- 441.03162 197.4
[M+CH3COO]- 455.04727 188.2
[M+Na-2H]- 417.00809 186.7
[M]+ 396.03287 195.3
[M]- 396.03397 195.3
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.