CID 3041575

Brn 1123304

Structural Information

Molecular Formula
C9H12BrN5S
SMILES
CCCNC1=NC(=NC2=C(C=NN21)Br)SC
InChI
InChI=1S/C9H12BrN5S/c1-3-4-11-8-14-9(16-2)13-7-6(10)5-12-15(7)8/h5H,3-4H2,1-2H3,(H,11,13,14)
InChIKey
YIUUSKUDTFKTNU-UHFFFAOYSA-N
Compound name
8-bromo-2-methylsulfanyl-N-propylpyrazolo[1,5-a][1,3,5]triazin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.9997 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.00698 145.6
[M+Na]+ 323.98892 161.4
[M-H]- 299.99242 149.4
[M+NH4]+ 319.03352 163.9
[M+K]+ 339.96286 148.6
[M+H-H2O]+ 283.99696 144.7
[M+HCOO]- 345.99790 161.6
[M+CH3COO]- 360.01355 160.5
[M+Na-2H]- 321.97437 152.6
[M]+ 300.99915 169.9
[M]- 301.00025 169.9
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.