CID 135508873

Schembl8437308

Structural Information

Molecular Formula

C₉H₁₂N₄O₃S

SMILES

C(CCO)CN1C2=C(C(=O)NC(=N2)N)SC1=O

InChI

InChI=1S/C9H12N4O3S/c10-8-11-6-5(7(15)12-8)17-9(16)13(6)3-1-2-4-14/h14H,1-4H2,(H3,10,11,12,15)

InChIKey

NSWIKWQLLTZSSU-UHFFFAOYSA-N

Compound name

5-amino-3-(4-hydroxybutyl)-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: 256.06302 Da
Monoisotopic Mass: -0.9
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]+	257.07030	152.4
[M+Na]+	279.05224	164.6
[M-H]-	255.05574	151.6
[M+NH4]+	274.09684	167.8
[M+K]+	295.02618	158.8
[M+H-H2O]+	239.06028	146.0
[M+HCOO]-	301.06122	168.4
[M+CH3COO]-	315.07687	189.5
[M+Na-2H]-	277.03769	155.0
[M]+	256.06247	156.3
[M]-	256.06357	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe