CID 3088763

2-methyl-3-hydroxy-6-amino-8-thioxopyrimido(3,4-b)-1,2,4-triazine sodium salt

Structural Information

Molecular Formula
C7H9N5OS
SMILES
CC1C(=O)NC2=CC(=NC(=S)N2N1)N
InChI
InChI=1S/C7H9N5OS/c1-3-6(13)10-5-2-4(8)9-7(14)12(5)11-3/h2-3,11H,1H3,(H,10,13)(H2,8,9,14)
InChIKey
PJRFFOIPONCNLZ-UHFFFAOYSA-N
Compound name
8-amino-3-methyl-6-sulfanylidene-3,4-dihydro-1H-pyrimido[1,6-b][1,2,4]triazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.05278 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.06006 145.5
[M+Na]+ 234.04200 156.2
[M-H]- 210.04550 142.2
[M+NH4]+ 229.08660 159.2
[M+K]+ 250.01594 149.5
[M+H-H2O]+ 194.05004 138.7
[M+HCOO]- 256.05098 155.2
[M+CH3COO]- 270.06663 155.7
[M+Na-2H]- 232.02745 148.4
[M]+ 211.05223 141.3
[M]- 211.05333 141.3
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.