CID 65931

Abc 99

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₂S₂

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3SCCS3

InChI

InChI=1S/C11H14N4O2S2/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

InChIKey

HIQUBRAKVZRBRW-UHFFFAOYSA-N

Compound name

7-(1,3-dithiolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 115
Patents: 298.05582 Da
Monoisotopic Mass: 0.7
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]+	299.063096	163.9
[M+Na]+	321.045038	178.3
[M-H]-	297.048544	168.4
[M+NH4]+	316.089643	180.7
[M+K]+	337.018978	173.1
[M+H-H2O]+	281.053080	158.4
[M+HCOO]-	343.054021	175.0
[M+CH3COO]-	357.069671	176.4
[M+Na-2H]-	319.030486	161.1
[M]+	298.05527142	170.4
[M]-	298.05636858	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe