CID 706618

331839-81-7

Structural Information

Molecular Formula
C9H10N4O3S
SMILES
CC(=O)CN1C2=C(NC1=S)N(C(=O)NC2=O)C
InChI
InChI=1S/C9H10N4O3S/c1-4(14)3-13-5-6(10-9(13)17)12(2)8(16)11-7(5)15/h3H2,1-2H3,(H,10,17)(H,11,15,16)
InChIKey
XBCJUASDLWPYGE-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-oxopropyl)-8-sulfanylidene-9H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

254.04736 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05464 153.1
[M+Na]+ 277.03658 167.3
[M-H]- 253.04008 152.0
[M+NH4]+ 272.08118 167.9
[M+K]+ 293.01052 161.0
[M+H-H2O]+ 237.04462 147.1
[M+HCOO]- 299.04556 166.6
[M+CH3COO]- 313.06121 188.7
[M+Na-2H]- 275.02203 153.8
[M]+ 254.04681 157.5
[M]- 254.04791 157.5
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

No patent data available for this compound.