CID 6407171

7271-92-3

Structural Information

Molecular Formula
C7H7N5O2S
SMILES
CCSC1=NC2=C(C(=O)NC(=O)N2)N=N1
InChI
InChI=1S/C7H7N5O2S/c1-2-15-7-9-4-3(11-12-7)5(13)10-6(14)8-4/h2H2,1H3,(H2,8,9,10,12,13,14)
InChIKey
WXWKJZYWQWDKEB-UHFFFAOYSA-N
Compound name
3-ethylsulfanyl-5H-pyrimido[4,5-e][1,2,4]triazine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

225.03204 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03932 146.6
[M+Na]+ 248.02126 159.2
[M-H]- 224.02476 142.9
[M+NH4]+ 243.06586 158.9
[M+K]+ 263.99520 152.7
[M+H-H2O]+ 208.02930 139.2
[M+HCOO]- 270.03024 157.7
[M+CH3COO]- 284.04589 157.5
[M+Na-2H]- 246.00671 152.5
[M]+ 225.03149 148.2
[M]- 225.03259 148.2
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.