CID 1540444

3-methyl-8-thiaxanthin

Structural Information

Molecular Formula

C₅H₄N₄O₂S

SMILES

CN1C2=NSN=C2C(=O)NC1=O

InChI

InChI=1S/C5H4N4O2S/c1-9-3-2(7-12-8-3)4(10)6-5(9)11/h1H3,(H,6,10,11)

InChIKey

HQSVLZIIJBQGHR-UHFFFAOYSA-N

Compound name

4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 184.0055 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]+	185.012776	132.6
[M+Na]+	206.994718	147.6
[M-H]-	182.998224	132.7
[M+NH4]+	202.039323	150.8
[M+K]+	222.968658	143.2
[M+H-H2O]+	167.002760	126.3
[M+HCOO]-	229.003701	149.6
[M+CH3COO]-	243.019351	146.8
[M+Na-2H]-	204.980166	137.9
[M]+	184.00495142	137.3
[M]-	184.00604858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe