CID 5381876

4-methoxy-2-methylsulfanyl-7h-pyrrolo(2,3-d)pyrimidine

Structural Information

Molecular Formula
C8H9N3OS
SMILES
COC1=NC(=NC2=C1C=CN2)SC
InChI
InChI=1S/C8H9N3OS/c1-12-7-5-3-4-9-6(5)10-8(11-7)13-2/h3-4H,1-2H3,(H,9,10,11)
InChIKey
JQXZEEDISDHTRT-UHFFFAOYSA-N
Compound name
4-methoxy-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

195.04663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.053906 137.7
[M+Na]+ 218.035848 150.3
[M-H]- 194.039354 138.4
[M+NH4]+ 213.080453 156.8
[M+K]+ 234.009788 146.2
[M+H-H2O]+ 178.043890 131.4
[M+HCOO]- 240.044831 154.7
[M+CH3COO]- 254.060481 151.4
[M+Na-2H]- 216.021296 142.7
[M]+ 195.04608142 142.7
[M]- 195.04717858 142.7
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

patents stripe