CID 22994

6493-24-9

Structural Information

Molecular Formula

C₁₀H₁₅N₅O₂S

SMILES

CN1C2=C(N=C1SCCN)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C10H15N5O2S/c1-13-6-7(12-9(13)18-5-4-11)14(2)10(17)15(3)8(6)16/h4-5,11H2,1-3H3

InChIKey

FUOYEJAXPJNZTJ-UHFFFAOYSA-N

Compound name

8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 269.09464 Da
Monoisotopic Mass: -0.2
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]+	270.10192	159.6
[M+Na]+	292.08386	174.3
[M-H]-	268.08736	160.7
[M+NH4]+	287.12846	175.2
[M+K]+	308.05780	168.9
[M+H-H2O]+	252.09190	152.6
[M+HCOO]-	314.09284	176.5
[M+CH3COO]-	328.10849	200.4
[M+Na-2H]-	290.06931	160.5
[M]+	269.09409	167.2
[M]-	269.09519	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe