CID 3088764

Brn 5952346

Structural Information

Molecular Formula
C8H9N5OS
SMILES
CC1=NN2C(=CC(=NC2=S)N)N(C1=O)C
InChI
InChI=1S/C8H9N5OS/c1-4-7(14)12(2)6-3-5(9)10-8(15)13(6)11-4/h3H,1-2H3,(H2,9,10,15)
InChIKey
CBUVFOCREGNPAD-UHFFFAOYSA-N
Compound name
8-amino-1,3-dimethyl-6-sulfanylidenepyrimido[1,6-b][1,2,4]triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.05278 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06006 147.5
[M+Na]+ 246.04200 161.5
[M-H]- 222.04550 147.9
[M+NH4]+ 241.08660 162.6
[M+K]+ 262.01594 155.7
[M+H-H2O]+ 206.05004 140.1
[M+HCOO]- 268.05098 162.6
[M+CH3COO]- 282.06663 160.1
[M+Na-2H]- 244.02745 151.9
[M]+ 223.05223 150.3
[M]- 223.05333 150.3
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

No patent data available for this compound.