CID 25768

6-thiocaffeine

Structural Information

Molecular Formula

C₈H₁₀N₄OS

SMILES

CN1C=NC2=C1C(=S)N(C(=O)N2C)C

InChI

InChI=1S/C8H10N4OS/c1-10-4-9-6-5(10)7(14)12(3)8(13)11(6)2/h4H,1-3H3

InChIKey

PYUDRFSIKNBDQS-UHFFFAOYSA-N

Compound name

1,3,7-trimethyl-6-sulfanylidenepurin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 22
Patents: 210.05753 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]+	211.06481	146.3
[M+Na]+	233.04675	161.4
[M+NH4]+	228.09135	153.5
[M+K]+	249.02069	155.0
[M-H]-	209.05025	146.3
[M+Na-2H]-	231.03220	150.7
[M]+	210.05698	148.9
[M]-	210.05808	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe