CID 3034499

Einecs 227-474-3

Structural Information

Molecular Formula

C₁₃H₁₆N₄O₄S

SMILES

CC1(OC2C(OC(C2O1)N3C=NC4=C3NC=NC4=S)CO)C

InChI

InChI=1S/C13H16N4O4S/c1-13(2)20-8-6(3-18)19-12(9(8)21-13)17-5-16-7-10(17)14-4-15-11(7)22/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,22)

InChIKey

HXZCOKXEDYVENB-UHFFFAOYSA-N

Compound name

9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 324.08923 Da
Monoisotopic Mass: -0.5
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]+	325.096506	169.3
[M+Na]+	347.078448	182.4
[M-H]-	323.081954	174.4
[M+NH4]+	342.123053	183.9
[M+K]+	363.052388	181.3
[M+H-H2O]+	307.086490	166.1
[M+HCOO]-	369.087431	179.1
[M+CH3COO]-	383.103081	181.2
[M+Na-2H]-	345.063896	168.2
[M]+	324.08868142	176.0
[M]-	324.08977858	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe