CID 96606

8-(propylthio)theobromine

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₂S

SMILES

CCCSC1=NC2=C(N1C)C(=O)NC(=O)N2C

InChI

InChI=1S/C10H14N4O2S/c1-4-5-17-10-11-7-6(13(10)2)8(15)12-9(16)14(7)3/h4-5H2,1-3H3,(H,12,15,16)

InChIKey

OWVDTHIYHTUYFI-UHFFFAOYSA-N

Compound name

3,7-dimethyl-8-propylsulfanylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 0
Patents: 254.08374 Da
Monoisotopic Mass: 1.1
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]+	255.091016	155.0
[M+Na]+	277.072958	169.4
[M-H]-	253.076464	155.0
[M+NH4]+	272.117563	170.9
[M+K]+	293.046898	163.8
[M+H-H2O]+	237.081000	148.4
[M+HCOO]-	299.081941	170.2
[M+CH3COO]-	313.097591	192.3
[M+Na-2H]-	275.058406	156.5
[M]+	254.08319142	162.2
[M]-	254.08428858	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.