CID 167502

15996-36-8

Structural Information

Molecular Formula

C₈H₁₀N₄S

SMILES

CC1=C2C(=NC(=N1)SC)N(C=N2)C

InChI

InChI=1S/C8H10N4S/c1-5-6-7(12(2)4-9-6)11-8(10-5)13-3/h4H,1-3H3

InChIKey

IPTARUUTZWATJU-UHFFFAOYSA-N

Compound name

6,9-dimethyl-2-methylsulfanylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 194.06262 Da
Monoisotopic Mass: 1.3
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]+	195.069896	139.1
[M+Na]+	217.051838	153.2
[M-H]-	193.055344	140.1
[M+NH4]+	212.096443	158.0
[M+K]+	233.025778	149.3
[M+H-H2O]+	177.059880	132.1
[M+HCOO]-	239.060821	155.9
[M+CH3COO]-	253.076471	153.1
[M+Na-2H]-	215.037286	143.4
[M]+	194.06207142	145.3
[M]-	194.06316858	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe