CID 55279068

1251003-59-4

Structural Information

Molecular Formula
C7H7N3OS
SMILES
CSC1=NC=C2CC(=O)NC2=N1
InChI
InChI=1S/C7H7N3OS/c1-12-7-8-3-4-2-5(11)9-6(4)10-7/h3H,2H2,1H3,(H,8,9,10,11)
InChIKey
ZQSFYLNLENLZHO-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.03099 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03827 137.0
[M+Na]+ 204.02021 149.0
[M+NH4]+ 199.06481 145.1
[M+K]+ 219.99415 143.0
[M-H]- 180.02371 137.0
[M+Na-2H]- 202.00566 140.9
[M]+ 181.03044 139.0
[M]- 181.03154 139.0
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

No patent data available for this compound.