CID 41792

114864-92-5

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₃S

SMILES

CN1C2=C(N=C1SCCO)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C10H14N4O3S/c1-12-6-7(11-9(12)18-5-4-15)13(2)10(17)14(3)8(6)16/h15H,4-5H2,1-3H3

InChIKey

REVYYWXIURTZMT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 270.07867 Da
Monoisotopic Mass: 0.1
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]+	271.085946	158.2
[M+Na]+	293.067888	173.1
[M-H]-	269.071394	158.5
[M+NH4]+	288.112493	173.6
[M+K]+	309.041828	168.0
[M+H-H2O]+	253.075930	151.7
[M+HCOO]-	315.076871	173.5
[M+CH3COO]-	329.092521	195.8
[M+Na-2H]-	291.053336	159.1
[M]+	270.07812142	167.1
[M]-	270.07921858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe