CID 3062953

Pseudourea, 2-(2-acetamidoethyl)-2-thio-, dihydrobromide

Structural Information

Molecular Formula

C₅H₁₁N₃OS

SMILES

CC(=O)NCCSC(=N)N

InChI

InChI=1S/C5H11N3OS/c1-4(9)8-2-3-10-5(6)7/h2-3H2,1H3,(H3,6,7)(H,8,9)

InChIKey

OYVPSCCFZOWADG-UHFFFAOYSA-N

Compound name

2-acetamidoethyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 161.06229 Da
Monoisotopic Mass: -0.5
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]+	162.06957	134.3
[M+Na]+	184.05151	139.2
[M-H]-	160.05501	134.0
[M+NH4]+	179.09611	154.0
[M+K]+	200.02545	137.5
[M+H-H2O]+	144.05955	128.0
[M+HCOO]-	206.06049	153.4
[M+CH3COO]-	220.07614	182.6
[M+Na-2H]-	182.03696	135.7
[M]+	161.06174	132.1
[M]-	161.06284	132.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.