CID 135478869

2-(methylsulfanyl)-7h-pyrrolo[2,3-d]pyrimidin-4-ol

Structural Information

Molecular Formula
C7H7N3OS
SMILES
CSC1=NC2=C(C=CN2)C(=O)N1
InChI
InChI=1S/C7H7N3OS/c1-12-7-9-5-4(2-3-8-5)6(11)10-7/h2-3H,1H3,(H2,8,9,10,11)
InChIKey
YLZXOIATWSHVDK-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

181.03099 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03827 133.5
[M+Na]+ 204.02021 146.3
[M-H]- 180.02371 133.0
[M+NH4]+ 199.06481 152.4
[M+K]+ 219.99415 141.0
[M+H-H2O]+ 164.02825 127.7
[M+HCOO]- 226.02919 149.4
[M+CH3COO]- 240.04484 146.9
[M+Na-2H]- 202.00566 138.5
[M]+ 181.03044 135.6
[M]- 181.03154 135.6
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

patents stripe