CID 4388546

Nsc7863

Structural Information

Molecular Formula

C₆H₆N₄S₂

SMILES

CN1C=NC2=C1C(=S)NC(=S)N2

InChI

InChI=1S/C6H6N4S2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

InChIKey

MWEDJKCABUZJTR-UHFFFAOYSA-N

Compound name

7-methyl-3H-purine-2,6-dithione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 198.00339 Da
Monoisotopic Mass: 0.3
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]+	199.01067	135.2
[M+Na]+	220.99261	150.2
[M-H]-	196.99611	133.7
[M+NH4]+	216.03721	152.8
[M+K]+	236.96655	142.5
[M+H-H2O]+	181.00065	130.3
[M+HCOO]-	243.00159	144.6
[M+CH3COO]-	257.01724	148.0
[M+Na-2H]-	218.97806	137.2
[M]+	198.00284	136.7
[M]-	198.00394	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe