CID 3034084

94088-97-8

Structural Information

Molecular Formula

C₇H₆N₄O₂S

SMILES

CC1=NC2=C(NC1=O)NC(=S)NC2=O

InChI

InChI=1S/C7H6N4O2S/c1-2-5(12)9-4-3(8-2)6(13)11-7(14)10-4/h1H3,(H3,9,10,11,12,13,14)

InChIKey

JZIIMNMIDVPMED-UHFFFAOYSA-N

Compound name

6-methyl-2-sulfanylidene-1,8-dihydropteridine-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 210.02115 Da
Monoisotopic Mass: -1.2
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]+	211.02843	142.3
[M+Na]+	233.01037	155.5
[M-H]-	209.01387	139.0
[M+NH4]+	228.05497	156.0
[M+K]+	248.98431	147.8
[M+H-H2O]+	193.01841	136.0
[M+HCOO]-	255.01935	153.3
[M+CH3COO]-	269.03500	153.6
[M+Na-2H]-	230.99582	147.1
[M]+	210.02060	141.4
[M]-	210.02170	141.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.