CID 57218

Thioacetic acid s-2-(4-aminobutyramido)ethyl ester hydrobromide

Structural Information

Molecular Formula

C₈H₁₆N₂O₂S

SMILES

CC(=O)SCCNC(=O)CCCN

InChI

InChI=1S/C8H16N2O2S/c1-7(11)13-6-5-10-8(12)3-2-4-9/h2-6,9H2,1H3,(H,10,12)

InChIKey

PIMSPZRELBCGRP-UHFFFAOYSA-N

Compound name

S-[2-(4-aminobutanoylamino)ethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 204.09325 Da
Monoisotopic Mass: -0.7
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]+	205.100526	147.1
[M+Na]+	227.082468	151.6
[M-H]-	203.085974	146.3
[M+NH4]+	222.127073	165.5
[M+K]+	243.056408	149.7
[M+H-H2O]+	187.090510	140.7
[M+HCOO]-	249.091451	164.7
[M+CH3COO]-	263.107101	188.6
[M+Na-2H]-	225.067916	146.9
[M]+	204.09270142	148.3
[M]-	204.09379858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe