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]+ 152.03760 128.9
[M+Na]+ 174.01954 135.8
[M-H]- 150.02304 129.0
[M+NH4]+ 169.06414 149.7
[M+K]+ 189.99348 135.4
[M+H-H2O]+ 134.02758 123.6
[M+HCOO]- 196.02852 147.0
[M+CH3COO]- 210.04417 174.4
[M+Na-2H]- 172.00499 130.3
[M]+ 151.02977 131.0
[M]- 151.03087 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.