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

46
Patents

181.03099 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.038266 133.5
[M+Na]+ 204.020208 146.3
[M-H]- 180.023714 133.0
[M+NH4]+ 199.064813 152.4
[M+K]+ 219.994148 141.0
[M+H-H2O]+ 164.028250 127.7
[M+HCOO]- 226.029191 149.4
[M+CH3COO]- 240.044841 146.9
[M+Na-2H]- 202.005656 138.5
[M]+ 181.03044142 135.6
[M]- 181.03153858 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