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

9
Patents

195.04663 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.05391 137.7
[M+Na]+ 218.03585 150.3
[M-H]- 194.03935 138.4
[M+NH4]+ 213.08045 156.8
[M+K]+ 234.00979 146.2
[M+H-H2O]+ 178.04389 131.4
[M+HCOO]- 240.04483 154.7
[M+CH3COO]- 254.06048 151.4
[M+Na-2H]- 216.02130 142.7
[M]+ 195.04608 142.7
[M]- 195.04718 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

No literature data available for this compound.

Patent stripe

patents stripe