CID 57216

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

Structural Information

Molecular Formula
C7H14N2O2S
SMILES
CC(C(=O)NCCSC(=O)C)N
InChI
InChI=1S/C7H14N2O2S/c1-5(8)7(11)9-3-4-12-6(2)10/h5H,3-4,8H2,1-2H3,(H,9,11)
InChIKey
OVMBXEHEOATKBF-UHFFFAOYSA-N
Compound name
S-[2-(2-aminopropanoylamino)ethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.0776 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08488 143.4
[M+Na]+ 213.06682 148.1
[M-H]- 189.07032 142.9
[M+NH4]+ 208.11142 162.3
[M+K]+ 229.04076 146.9
[M+H-H2O]+ 173.07486 137.3
[M+HCOO]- 235.07580 160.3
[M+CH3COO]- 249.09145 186.5
[M+Na-2H]- 211.05227 142.5
[M]+ 190.07705 143.7
[M]- 190.07815 143.7
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

No patent data available for this compound.