CID 3034171

9-butyl-6-mercaptopurine

Structural Information

Molecular Formula
C9H12N4S
SMILES
CCCCN1C=NC2=C1NC=NC2=S
InChI
InChI=1S/C9H12N4S/c1-2-3-4-13-6-12-7-8(13)10-5-11-9(7)14/h5-6H,2-4H2,1H3,(H,10,11,14)
InChIKey
HRAKJMXGVYBTRV-UHFFFAOYSA-N
Compound name
9-butyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

208.07826 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.085536 143.3
[M+Na]+ 231.067478 155.9
[M-H]- 207.070984 142.3
[M+NH4]+ 226.112083 160.5
[M+K]+ 247.041418 150.3
[M+H-H2O]+ 191.075520 136.1
[M+HCOO]- 253.076461 158.5
[M+CH3COO]- 267.092111 155.8
[M+Na-2H]- 229.052926 147.3
[M]+ 208.07771142 146.9
[M]- 208.07880858 146.9
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