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]+ 197.049166 138.4
[M+Na]+ 219.031108 152.5
[M-H]- 195.034614 138.1
[M+NH4]+ 214.075713 156.3
[M+K]+ 235.005048 147.8
[M+H-H2O]+ 179.039150 131.8
[M+HCOO]- 241.040091 154.4
[M+CH3COO]- 255.055741 151.9
[M+Na-2H]- 217.016556 142.7
[M]+ 196.04134142 143.1
[M]- 196.04243858 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.