CID 4604179

103258-00-0

Structural Information

Molecular Formula

C₁₂H₁₀N₄OS

SMILES

CN1C2=C(C(=O)NC1=S)NC(=N2)C3=CC=CC=C3

InChI

InChI=1S/C12H10N4OS/c1-16-10-8(11(17)15-12(16)18)13-9(14-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)(H,15,17,18)

InChIKey

YXTZFTASILVOQY-UHFFFAOYSA-N

Compound name

3-methyl-8-phenyl-2-sulfanylidene-7H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 258.05753 Da
Monoisotopic Mass: 1.7
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]+	259.06481	156.0
[M+Na]+	281.04675	170.1
[M-H]-	257.05025	157.8
[M+NH4]+	276.09135	170.4
[M+K]+	297.02069	161.8
[M+H-H2O]+	241.05479	148.7
[M+HCOO]-	303.05573	170.5
[M+CH3COO]-	317.07138	168.0
[M+Na-2H]-	279.03220	159.2
[M]+	258.05698	157.9
[M]-	258.05808	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe