CID 2805055

Ccg-43369

Structural Information

Molecular Formula

C₈H₁₃NOS₃

SMILES

CC(=O)CSC(=S)N1CCSCC1

InChI

InChI=1S/C8H13NOS3/c1-7(10)6-13-8(11)9-2-4-12-5-3-9/h2-6H2,1H3

InChIKey

QZFUKJCKXQTUOF-UHFFFAOYSA-N

Compound name

2-oxopropyl thiomorpholine-4-carbodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 235.01593 Da
Monoisotopic Mass: 1.4
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]+	236.023206	147.2
[M+Na]+	258.005148	151.9
[M-H]-	234.008654	147.3
[M+NH4]+	253.049753	163.5
[M+K]+	273.979088	146.7
[M+H-H2O]+	218.013190	141.1
[M+HCOO]-	280.014131	148.0
[M+CH3COO]-	294.029781	187.2
[M+Na-2H]-	255.990596	144.4
[M]+	235.01538142	144.1
[M]-	235.01647858	144.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.