CID 135802697

39013-80-4

Structural Information

Molecular Formula
C7H8N4OS
SMILES
CN1C=NC2=C1C(=O)NC(=N2)SC
InChI
InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(12)10-7(9-5)13-2/h3H,1-2H3,(H,9,10,12)
InChIKey
YDEUSBVLMFDPES-UHFFFAOYSA-N
Compound name
7-methyl-2-methylsulfanyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.04189 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04917 138.4
[M+Na]+ 219.03111 152.5
[M-H]- 195.03461 138.1
[M+NH4]+ 214.07571 156.3
[M+K]+ 235.00505 147.8
[M+H-H2O]+ 179.03915 131.8
[M+HCOO]- 241.04009 154.4
[M+CH3COO]- 255.05574 151.9
[M+Na-2H]- 217.01656 142.7
[M]+ 196.04134 143.1
[M]- 196.04244 143.1
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.