CID 1540441

Brn 0529805

Structural Information

Molecular Formula

C₆H₆N₄O₃S

SMILES

C(CO)N1C2=NSN=C2C(=O)NC1=O

InChI

InChI=1S/C6H6N4O3S/c11-2-1-10-4-3(8-14-9-4)5(12)7-6(10)13/h11H,1-2H2,(H,7,12,13)

InChIKey

XSCVJZLVVCVQDH-UHFFFAOYSA-N

Compound name

4-(2-hydroxyethyl)-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 214.01607 Da
Monoisotopic Mass: -0.9
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]+	215.02335	140.2
[M+Na]+	237.00529	154.0
[M-H]-	213.00879	138.8
[M+NH4]+	232.04989	156.3
[M+K]+	252.97923	149.1
[M+H-H2O]+	197.01333	133.9
[M+HCOO]-	259.01427	155.6
[M+CH3COO]-	273.02992	153.1
[M+Na-2H]-	234.99074	144.9
[M]+	214.01552	144.8
[M]-	214.01662	144.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.