CID 12916121

8-bromo-4-chloro-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazine

Structural Information

Molecular Formula
C6H4BrClN4S
SMILES
CSC1=NC2=C(C=NN2C(=N1)Cl)Br
InChI
InChI=1S/C6H4BrClN4S/c1-13-6-10-4-3(7)2-9-12(4)5(8)11-6/h2H,1H3
InChIKey
GREOHWDIFQPWJF-UHFFFAOYSA-N
Compound name
8-bromo-4-chloro-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

277.90286 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.91014 133.8
[M+Na]+ 300.89208 152.6
[M-H]- 276.89558 138.1
[M+NH4]+ 295.93668 154.2
[M+K]+ 316.86602 139.6
[M+H-H2O]+ 260.90012 134.6
[M+HCOO]- 322.90106 145.3
[M+CH3COO]- 336.91671 150.2
[M+Na-2H]- 298.87753 141.3
[M]+ 277.90231 159.3
[M]- 277.90341 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe