CID 135455443

8-bromo-2-(methylsulfanyl)pyrazolo[1,5-a][1,3,5]triazin-4-ol

Structural Information

Molecular Formula
C6H5BrN4OS
SMILES
CSC1=NC2=C(C=NN2C(=O)N1)Br
InChI
InChI=1S/C6H5BrN4OS/c1-13-5-9-4-3(7)2-8-11(4)6(12)10-5/h2H,1H3,(H,9,10,12)
InChIKey
JAUIVPDBUPYGII-UHFFFAOYSA-N
Compound name
8-bromo-2-methylsulfanyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

259.93674 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.94402 132.7
[M+Na]+ 282.92596 150.3
[M-H]- 258.92946 135.7
[M+NH4]+ 277.97056 152.1
[M+K]+ 298.89990 137.7
[M+H-H2O]+ 242.93400 133.3
[M+HCOO]- 304.93494 147.6
[M+CH3COO]- 318.95059 148.6
[M+Na-2H]- 280.91141 140.1
[M]+ 259.93619 155.7
[M]- 259.93729 155.7
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