CID 4388546

Nsc7863

Structural Information

Molecular Formula
C6H6N4S2
SMILES
CN1C=NC2=C1C(=S)NC(=S)N2
InChI
InChI=1S/C6H6N4S2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChIKey
MWEDJKCABUZJTR-UHFFFAOYSA-N
Compound name
7-methyl-3H-purine-2,6-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

198.00339 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01067 135.2
[M+Na]+ 220.99261 150.2
[M-H]- 196.99611 133.7
[M+NH4]+ 216.03721 152.8
[M+K]+ 236.96655 142.5
[M+H-H2O]+ 181.00065 130.3
[M+HCOO]- 243.00159 144.6
[M+CH3COO]- 257.01724 148.0
[M+Na-2H]- 218.97806 137.2
[M]+ 198.00284 136.7
[M]- 198.00394 136.7
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.