CID 165453636

2-(aminosulfinyl)ethyl acetate

Structural Information

Molecular Formula
C4H9NO3S
SMILES
CC(=O)OCCS(=O)N
InChI
InChI=1S/C4H9NO3S/c1-4(6)8-2-3-9(5)7/h2-3,5H2,1H3
InChIKey
VLMYISMKNDJQAL-UHFFFAOYSA-N
Compound name
2-sulfinamoylethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.03032 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.037596 128.9
[M+Na]+ 174.019538 135.8
[M-H]- 150.023044 129.0
[M+NH4]+ 169.064143 149.7
[M+K]+ 189.993478 135.4
[M+H-H2O]+ 134.027580 123.6
[M+HCOO]- 196.028521 147.0
[M+CH3COO]- 210.044171 174.4
[M+Na-2H]- 172.004986 130.3
[M]+ 151.02977142 131.0
[M]- 151.03086858 131.0
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.