CID 3047506

Usaf b-56

Structural Information

Molecular Formula

C₅H₁₁N₃OS

SMILES

CC(=O)N=C(N)SCCN

InChI

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

InChIKey

KIUCLCYQTDFOTO-UHFFFAOYSA-N

Compound name

2-aminoethyl N'-acetylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 161.06229 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]+	162.069566	134.5
[M+Na]+	184.051508	140.0
[M-H]-	160.055014	135.2
[M+NH4]+	179.096113	154.8
[M+K]+	200.025448	138.8
[M+H-H2O]+	144.059550	128.0
[M+HCOO]-	206.060491	154.5
[M+CH3COO]-	220.076141	183.8
[M+Na-2H]-	182.036956	135.4
[M]+	161.06174142	133.1
[M]-	161.06283858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.