CID 28643

Thioacetic acid s-2-aminoethyl ester hydrochloride

Structural Information

Molecular Formula
C4H9NOS
SMILES
CC(=O)SCCN
InChI
InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3
InChIKey
YBWLIIDAKFNRBL-UHFFFAOYSA-N
Compound name
S-(2-aminoethyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

112
Patents

119.04048 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.04776 123.7
[M+Na]+ 142.02970 132.6
[M+NH4]+ 137.07430 132.0
[M+K]+ 158.00364 126.0
[M-H]- 118.03320 123.7
[M+Na-2H]- 140.01515 126.6
[M]+ 119.03993 125.1
[M]- 119.04103 125.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe