CID 3109633

327168-14-9

Structural Information

Molecular Formula

C₁₂H₁₆N₄O₄S

SMILES

CCOC(=O)C(C)SC1=NC2=C(N1C)C(=O)NC(=O)N2C

InChI

InChI=1S/C12H16N4O4S/c1-5-20-10(18)6(2)21-12-13-8-7(15(12)3)9(17)14-11(19)16(8)4/h6H,5H2,1-4H3,(H,14,17,19)

InChIKey

HYDVAPHMLCRQFE-UHFFFAOYSA-N

Compound name

ethyl 2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 312.08923 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]+	313.096506	168.4
[M+Na]+	335.078448	180.8
[M-H]-	311.081954	168.3
[M+NH4]+	330.123053	181.4
[M+K]+	351.052388	176.5
[M+H-H2O]+	295.086490	161.6
[M+HCOO]-	357.087431	181.4
[M+CH3COO]-	371.103081	202.9
[M+Na-2H]-	333.063896	167.5
[M]+	312.08868142	177.1
[M]-	312.08977858	177.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.