CID 78862

(2-ethoxy-2-oxoethyl)dimethylsulphonium bromide

Structural Information

Molecular Formula
C6H13O2S
SMILES
CCOC(=O)C[S+](C)C
InChI
InChI=1S/C6H13O2S/c1-4-8-6(7)5-9(2)3/h4-5H2,1-3H3/q+1
InChIKey
CEIAVIMWULHOEZ-UHFFFAOYSA-N
Compound name
(2-ethoxy-2-oxoethyl)-dimethylsulfanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

290
Patents

149.06363 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.07091 129.2
[M+Na]+ 172.05285 136.2
[M-H]- 148.05635 130.3
[M+NH4]+ 167.09745 150.9
[M+K]+ 188.02679 130.9
[M+H-H2O]+ 132.06089 127.4
[M+HCOO]- 194.06183 146.0
[M+CH3COO]- 208.07748 168.3
[M+Na-2H]- 170.03830 132.8
[M]+ 149.06308 131.8
[M]- 149.06418 131.8
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