CID 2771567

Ethyl 3-amino-3-thioxopropanoate

Structural Information

Molecular Formula
C5H9NO2S
SMILES
CCOC(=O)CC(=S)N
InChI
InChI=1S/C5H9NO2S/c1-2-8-5(7)3-4(6)9/h2-3H2,1H3,(H2,6,9)
InChIKey
IBHOWDPRDYMIMO-UHFFFAOYSA-N
Compound name
ethyl 3-amino-3-sulfanylidenepropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

151
Patents

147.0354 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.04268 131.2
[M+Na]+ 170.02462 139.1
[M+NH4]+ 165.06922 138.4
[M+K]+ 185.99856 133.5
[M-H]- 146.02812 130.1
[M+Na-2H]- 168.01007 132.9
[M]+ 147.03485 132.0
[M]- 147.03595 132.0
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