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]+ 226.039316 146.6
[M+Na]+ 248.021258 159.2
[M-H]- 224.024764 142.9
[M+NH4]+ 243.065863 158.9
[M+K]+ 263.995198 152.7
[M+H-H2O]+ 208.029300 139.2
[M+HCOO]- 270.030241 157.7
[M+CH3COO]- 284.045891 157.5
[M+Na-2H]- 246.006706 152.5
[M]+ 225.03149142 148.2
[M]- 225.03258858 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.