CID 135423614

28128-40-7

Structural Information

Molecular Formula
C5H5N5OS
SMILES
C12=C(NC(=S)N1)N=C(NC2=O)N
InChI
InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
InChIKey
JHEKNTQSGTVPAO-UHFFFAOYSA-N
Compound name
2-amino-8-sulfanylidene-7,9-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

1826
Patents

183.02148 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02876 134.2
[M+Na]+ 206.01070 147.7
[M-H]- 182.01420 131.1
[M+NH4]+ 201.05530 150.5
[M+K]+ 221.98464 140.5
[M+H-H2O]+ 166.01874 128.4
[M+HCOO]- 228.01968 148.4
[M+CH3COO]- 242.03533 146.4
[M+Na-2H]- 203.99615 138.5
[M]+ 183.02093 132.3
[M]- 183.02203 132.3
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