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]+ 182.038266 135.4
[M+Na]+ 204.020208 146.5
[M-H]- 180.023714 135.4
[M+NH4]+ 199.064813 154.7
[M+K]+ 219.994148 142.6
[M+H-H2O]+ 164.028250 129.1
[M+HCOO]- 226.029191 149.9
[M+CH3COO]- 240.044841 148.3
[M+Na-2H]- 202.005656 138.8
[M]+ 181.03044142 136.4
[M]- 181.03153858 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.