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 135.4
[M+Na]+ 204.02021 146.5
[M-H]- 180.02371 135.4
[M+NH4]+ 199.06481 154.7
[M+K]+ 219.99415 142.6
[M+H-H2O]+ 164.02825 129.1
[M+HCOO]- 226.02919 149.9
[M+CH3COO]- 240.04484 148.3
[M+Na-2H]- 202.00566 138.8
[M]+ 181.03044 136.4
[M]- 181.03154 136.4
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.