CID 94971

6-ethylmercaptopurine

Structural Information

Molecular Formula
C7H8N4S
SMILES
CCSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
InChIKey
XTJLAIOQORFEOI-UHFFFAOYSA-N
Compound name
6-ethylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

67
Patents

180.04697 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.05425 134.0
[M+Na]+ 203.03619 146.4
[M-H]- 179.03969 133.1
[M+NH4]+ 198.08079 152.2
[M+K]+ 219.01013 142.0
[M+H-H2O]+ 163.04423 127.0
[M+HCOO]- 225.04517 149.8
[M+CH3COO]- 239.06082 147.2
[M+Na-2H]- 201.02164 140.0
[M]+ 180.04642 137.3
[M]- 180.04752 137.3
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

No patent data available for this compound.