CID 135419053

Maybridge4_002684

Structural Information

Molecular Formula

C₆H₁₀N₄OS

SMILES

C1CSCCN1C2=NNC(=O)N2

InChI

InChI=1S/C6H10N4OS/c11-6-7-5(8-9-6)10-1-3-12-4-2-10/h1-4H2,(H2,7,8,9,11)

InChIKey

AFACWULKGYWZDC-UHFFFAOYSA-N

Compound name

3-thiomorpholin-4-yl-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 186.05753 Da
Monoisotopic Mass: -0.4
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]+	187.064806	138.3
[M+Na]+	209.046748	146.4
[M-H]-	185.050254	137.0
[M+NH4]+	204.091353	153.5
[M+K]+	225.020688	142.2
[M+H-H2O]+	169.054790	130.5
[M+HCOO]-	231.055731	149.1
[M+CH3COO]-	245.071381	149.0
[M+Na-2H]-	207.032196	139.5
[M]+	186.05698142	133.0
[M]-	186.05807858	133.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.