CID 135401551

103845-98-3

Structural Information

Molecular Formula
C9H5BrN4S
SMILES
C1=CC2=C(C=C1Br)C3=NNC(=S)N=C3N2
InChI
InChI=1S/C9H5BrN4S/c10-4-1-2-6-5(3-4)7-8(11-6)12-9(15)14-13-7/h1-3H,(H2,11,12,14,15)
InChIKey
QFJVRRZSQIPAMW-UHFFFAOYSA-N
Compound name
8-bromo-2,5-dihydro-[1,2,4]triazino[5,6-b]indole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

279.94183 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.94911 144.6
[M+Na]+ 302.93105 150.3
[M+NH4]+ 297.97565 149.4
[M+K]+ 318.90499 149.6
[M-H]- 278.93455 144.0
[M+Na-2H]- 300.91650 147.5
[M]+ 279.94128 144.5
[M]- 279.94238 144.5
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