CID 135508876

Schembl8434408

Structural Information

Molecular Formula

C₈H₁₀N₄O₄S

SMILES

C(C(CO)O)N1C2=C(C(=O)NC(=N2)N)SC1=O

InChI

InChI=1S/C8H10N4O4S/c9-7-10-5-4(6(15)11-7)17-8(16)12(5)1-3(14)2-13/h3,13-14H,1-2H2,(H3,9,10,11,15)

InChIKey

MZSBIHNVEFDNLS-UHFFFAOYSA-N

Compound name

5-amino-3-(2,3-dihydroxypropyl)-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 258.04227 Da
Monoisotopic Mass: -2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.04955	151.3
[M+Na]+	281.03149	162.8
[M-H]-	257.03499	149.3
[M+NH4]+	276.07609	165.6
[M+K]+	297.00543	157.5
[M+H-H2O]+	241.03953	145.3
[M+HCOO]-	303.04047	165.2
[M+CH3COO]-	317.05612	187.7
[M+Na-2H]-	279.01694	153.2
[M]+	258.04172	153.8
[M]-	258.04282	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe