CID 41792

114864-92-5

Structural Information

Molecular Formula
C10H14N4O3S
SMILES
CN1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C10H14N4O3S/c1-12-6-7(11-9(12)18-5-4-15)13(2)10(17)14(3)8(6)16/h15H,4-5H2,1-3H3
InChIKey
REVYYWXIURTZMT-UHFFFAOYSA-N
Compound name
8-(2-hydroxyethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

270.07867 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08595 158.2
[M+Na]+ 293.06789 173.1
[M-H]- 269.07139 158.5
[M+NH4]+ 288.11249 173.6
[M+K]+ 309.04183 168.0
[M+H-H2O]+ 253.07593 151.7
[M+HCOO]- 315.07687 173.5
[M+CH3COO]- 329.09252 195.8
[M+Na-2H]- 291.05334 159.1
[M]+ 270.07812 167.1
[M]- 270.07922 167.1
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

patents stripe