CID 2771567

Ethyl 3-amino-3-sulfanylidenepropanoate

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

171
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 129.9
[M+Na]+ 170.02462 136.6
[M-H]- 146.02812 130.0
[M+NH4]+ 165.06922 151.0
[M+K]+ 185.99856 135.6
[M+H-H2O]+ 130.03266 124.7
[M+HCOO]- 192.03360 147.6
[M+CH3COO]- 206.04925 175.2
[M+Na-2H]- 168.01007 130.8
[M]+ 147.03485 131.1
[M]- 147.03595 131.1
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