CID 3038234

19553-02-7

Structural Information

Molecular Formula

C₈H₁₅N₃O₂S

SMILES

CCOC(=O)N1CCN(CC1)C(=S)N

InChI

InChI=1S/C8H15N3O2S/c1-2-13-8(12)11-5-3-10(4-6-11)7(9)14/h2-6H2,1H3,(H2,9,14)

InChIKey

SSNMQYMVJCCSHM-UHFFFAOYSA-N

Compound name

ethyl 4-carbamothioylpiperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.0885 Da
Monoisotopic Mass: -0.2
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]+	218.09578	148.7
[M+Na]+	240.07772	153.8
[M-H]-	216.08122	148.4
[M+NH4]+	235.12232	164.4
[M+K]+	256.05166	151.8
[M+H-H2O]+	200.08576	141.5
[M+HCOO]-	262.08670	160.5
[M+CH3COO]-	276.10235	186.0
[M+Na-2H]-	238.06317	147.8
[M]+	217.08795	145.8
[M]-	217.08905	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe