CID 135480718

97151-31-0

Structural Information

Molecular Formula
C9H13N5O4S
SMILES
C1=NC2=C(N1CS(=O)C(CO)CO)N=C(NC2=O)N
InChI
InChI=1S/C9H13N5O4S/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-19(18)5(1-15)2-16/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17)
InChIKey
YAFNHXYCOGVSIY-UHFFFAOYSA-N
Compound name
2-amino-9-(1,3-dihydroxypropan-2-ylsulfinylmethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.06882 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.07610 159.1
[M+Na]+ 310.05804 168.9
[M-H]- 286.06154 155.5
[M+NH4]+ 305.10264 170.5
[M+K]+ 326.03198 164.0
[M+H-H2O]+ 270.06608 152.3
[M+HCOO]- 332.06702 170.5
[M+CH3COO]- 346.08267 193.3
[M+Na-2H]- 308.04349 160.3
[M]+ 287.06827 161.4
[M]- 287.06937 161.4
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.