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

4
Patents

204.09325 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10053 147.5
[M+Na]+ 227.08247 153.5
[M+NH4]+ 222.12707 153.6
[M+K]+ 243.05641 147.6
[M-H]- 203.08597 146.4
[M+Na-2H]- 225.06792 148.2
[M]+ 204.09270 147.9
[M]- 204.09380 147.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe