CID 59807

Thioacetic acid s-2-(3-aminopropionamido)ethyl ester hydrobromide

Structural Information

Molecular Formula

C₇H₁₄N₂O₂S

SMILES

CC(=O)SCCNC(=O)CCN

InChI

InChI=1S/C7H14N2O2S/c1-6(10)12-5-4-9-7(11)2-3-8/h2-5,8H2,1H3,(H,9,11)

InChIKey

SLVHIOYDKSBAGP-UHFFFAOYSA-N

Compound name

S-[2-(3-aminopropanoylamino)ethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 190.0776 Da
Monoisotopic Mass: -1.0
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]+	191.084876	142.7
[M+Na]+	213.066818	147.7
[M-H]-	189.070324	142.2
[M+NH4]+	208.111423	161.7
[M+K]+	229.040758	146.0
[M+H-H2O]+	173.074860	136.5
[M+HCOO]-	235.075801	160.6
[M+CH3COO]-	249.091451	185.6
[M+Na-2H]-	211.052266	143.0
[M]+	190.07705142	143.6
[M]-	190.07814858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe