CID 3064497

Brn 5562672

Structural Information

Molecular Formula
C8H11N5OS
SMILES
CN1C=NC2=C1C(=NC(=S)N2)NCCO
InChI
InChI=1S/C8H11N5OS/c1-13-4-10-7-5(13)6(9-2-3-14)11-8(15)12-7/h4,14H,2-3H2,1H3,(H2,9,11,12,15)
InChIKey
UGACQVFJGNWJKI-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethylamino)-7-methyl-3H-purine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.06844 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07572 146.3
[M+Na]+ 248.05766 158.5
[M-H]- 224.06116 144.5
[M+NH4]+ 243.10226 161.9
[M+K]+ 264.03160 152.5
[M+H-H2O]+ 208.06570 139.4
[M+HCOO]- 270.06664 161.4
[M+CH3COO]- 284.08229 158.1
[M+Na-2H]- 246.04311 150.7
[M]+ 225.06789 148.8
[M]- 225.06899 148.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.