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

50
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

literature stripe

Patent stripe

patents stripe