CID 3034500

9-butyl-6-thioguanine

Structural Information

Molecular Formula
C9H13N5S
SMILES
CCCCN1C=NC2=C1NC(=NC2=S)N
InChI
InChI=1S/C9H13N5S/c1-2-3-4-14-5-11-6-7(14)12-9(10)13-8(6)15/h5H,2-4H2,1H3,(H3,10,12,13,15)
InChIKey
RNDPRLLVMLFXLY-UHFFFAOYSA-N
Compound name
2-amino-9-butyl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

223.08917 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09645 147.6
[M+Na]+ 246.07839 160.1
[M-H]- 222.08189 146.5
[M+NH4]+ 241.12299 163.8
[M+K]+ 262.05233 153.8
[M+H-H2O]+ 206.08643 140.4
[M+HCOO]- 268.08737 163.1
[M+CH3COO]- 282.10302 159.6
[M+Na-2H]- 244.06384 150.7
[M]+ 223.08862 149.9
[M]- 223.08972 149.9
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