CID 2723601

6-thioguanine

Structural Information

Molecular Formula
C5H5N5S
SMILES
C1=NC2=C(N1)C(=S)N=C(N2)N
InChI
InChI=1S/C5H5N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
InChIKey
WYWHKKSPHMUBEB-UHFFFAOYSA-N
Compound name
2-amino-3,7-dihydropurine-6-thione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3220
References

67438
Patents

167.02657 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.033846 129.8
[M+Na]+ 190.015788 142.9
[M-H]- 166.019294 127.7
[M+NH4]+ 185.060393 147.4
[M+K]+ 205.989728 136.7
[M+H-H2O]+ 150.023830 123.5
[M+HCOO]- 212.024771 145.2
[M+CH3COO]- 226.040421 142.6
[M+Na-2H]- 188.001236 135.3
[M]+ 167.02602142 128.7
[M]- 167.02711858 128.7
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