CID 3034522

1784-68-5

Structural Information

Molecular Formula
C7H8N4OS2
SMILES
CN1C2=C(C(=O)N(C1=S)C)NC(=S)N2
InChI
InChI=1S/C7H8N4OS2/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChIKey
ICPOMCAMXKYSKE-UHFFFAOYSA-N
Compound name
1,3-dimethyl-2,8-bis(sulfanylidene)-7,9-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.01395 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02123 143.7
[M+Na]+ 251.00317 159.7
[M-H]- 227.00667 142.6
[M+NH4]+ 246.04777 160.4
[M+K]+ 266.97711 151.4
[M+H-H2O]+ 211.01121 139.1
[M+HCOO]- 273.01215 153.0
[M+CH3COO]- 287.02780 156.3
[M+Na-2H]- 248.98862 143.9
[M]+ 228.01340 146.9
[M]- 228.01450 146.9
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.