CID 3033923

8-mercaptoisocaffeine

Structural Information

Molecular Formula

C₈H₁₀N₄O₂S

SMILES

CN1C2=C(C(=O)N(C(=O)N2C)C)NC1=S

InChI

InChI=1S/C8H10N4O2S/c1-10-5-4(9-7(10)15)6(13)12(3)8(14)11(5)2/h1-3H3,(H,9,15)

InChIKey

ULPYQIHKMUDZLR-UHFFFAOYSA-N

Compound name

1,3,9-trimethyl-8-sulfanylidene-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 226.05244 Da
Monoisotopic Mass: -0.8
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]+	227.05972	151.0
[M+Na]+	249.04166	165.3
[M+NH4]+	244.08626	157.0
[M+K]+	265.01560	159.9
[M-H]-	225.04516	149.8
[M+Na-2H]-	247.02711	153.9
[M]+	226.05189	153.0
[M]-	226.05299	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe