CID 57212

Dtxsid70913991

Structural Information

Molecular Formula

C₆H₁₂N₂O₂S

SMILES

CC(=O)SCCNC(=O)CN

InChI

InChI=1S/C6H12N2O2S/c1-5(9)11-3-2-8-6(10)4-7/h2-4,7H2,1H3,(H,8,10)

InChIKey

AMGKALPOHMVEAX-UHFFFAOYSA-N

Compound name

S-[2-[(2-aminoacetyl)amino]ethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 176.06195 Da
Monoisotopic Mass: -0.9
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]+	177.069226	138.3
[M+Na]+	199.051168	143.7
[M-H]-	175.054674	138.0
[M+NH4]+	194.095773	157.9
[M+K]+	215.025108	142.3
[M+H-H2O]+	159.059210	132.3
[M+HCOO]-	221.060151	156.5
[M+CH3COO]-	235.075801	182.6
[M+Na-2H]-	197.036616	139.0
[M]+	176.06140142	138.8
[M]-	176.06249858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe