CID 3032391

1-methylthioguanine

Structural Information

Molecular Formula
C6H7N5S
SMILES
CN1C(=S)C2=C(N=CN2)N=C1N
InChI
InChI=1S/C6H7N5S/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9)
InChIKey
FBUTXZSKZCQABC-UHFFFAOYSA-N
Compound name
2-amino-1-methyl-7H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

227
References

20913
Patents

181.04222 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04950 134.8
[M+Na]+ 204.03144 148.7
[M-H]- 180.03494 134.2
[M+NH4]+ 199.07604 152.8
[M+K]+ 220.00538 143.1
[M+H-H2O]+ 164.03948 128.3
[M+HCOO]- 226.04042 151.3
[M+CH3COO]- 240.05607 148.1
[M+Na-2H]- 202.01689 139.4
[M]+ 181.04167 136.1
[M]- 181.04277 136.1
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