CID 3088765

Brn 5953894

Structural Information

Molecular Formula
C9H11N5OS
SMILES
CCN1C2=CC(=NC(=S)N2N=C(C1=O)C)N
InChI
InChI=1S/C9H11N5OS/c1-3-13-7-4-6(10)11-9(16)14(7)12-5(2)8(13)15/h4H,3H2,1-2H3,(H2,10,11,16)
InChIKey
TVGYNZCBZOOUBS-UHFFFAOYSA-N
Compound name
8-amino-1-ethyl-3-methyl-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

237.06844 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07572 151.7
[M+Na]+ 260.05766 165.3
[M-H]- 236.06116 152.0
[M+NH4]+ 255.10226 166.4
[M+K]+ 276.03160 159.3
[M+H-H2O]+ 220.06570 144.2
[M+HCOO]- 282.06664 166.5
[M+CH3COO]- 296.08229 163.9
[M+Na-2H]- 258.04311 155.7
[M]+ 237.06789 154.9
[M]- 237.06899 154.9
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.