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 147.1
[M+Na]+ 227.08247 151.6
[M-H]- 203.08597 146.3
[M+NH4]+ 222.12707 165.5
[M+K]+ 243.05641 149.7
[M+H-H2O]+ 187.09051 140.7
[M+HCOO]- 249.09145 164.7
[M+CH3COO]- 263.10710 188.6
[M+Na-2H]- 225.06792 146.9
[M]+ 204.09270 148.3
[M]- 204.09380 148.3
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