CID 1268252

5437-25-2

Structural Information

Molecular Formula
C5H4N4S2
SMILES
C1=NC2=C(N1)C(=S)NC(=S)N2
InChI
InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey
VQPMXSMUUILNFZ-UHFFFAOYSA-N
Compound name
3,7-dihydropurine-2,6-dithione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

380
Patents

183.98773 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99501 130.7
[M+Na]+ 206.97695 145.0
[M-H]- 182.98045 127.6
[M+NH4]+ 202.02155 147.8
[M+K]+ 222.95089 136.6
[M+H-H2O]+ 166.98499 126.1
[M+HCOO]- 228.98593 139.1
[M+CH3COO]- 243.00158 142.9
[M+Na-2H]- 204.96240 133.6
[M]+ 183.98718 129.8
[M]- 183.98828 129.8
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

patents stripe