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]+ 191.084876 143.4
[M+Na]+ 213.066818 148.1
[M-H]- 189.070324 142.9
[M+NH4]+ 208.111423 162.3
[M+K]+ 229.040758 146.9
[M+H-H2O]+ 173.074860 137.3
[M+HCOO]- 235.075801 160.3
[M+CH3COO]- 249.091451 186.5
[M+Na-2H]- 211.052266 142.5
[M]+ 190.07705142 143.7
[M]- 190.07814858 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.