CID 56945

Brn 5522511

Structural Information

Molecular Formula
C16H33NO3S
SMILES
CCCSCC(C)C1(OCC(O1)COCN(CC)CC)C
InChI
InChI=1S/C16H33NO3S/c1-6-9-21-12-14(4)16(5)19-11-15(20-16)10-18-13-17(7-2)8-3/h14-15H,6-13H2,1-5H3
InChIKey
DEUXYGSFWMHWSI-UHFFFAOYSA-N
Compound name
N-ethyl-N-[[2-methyl-2-(1-propylsulfanylpropan-2-yl)-1,3-dioxolan-4-yl]methoxymethyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.2181 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.22538 180.7
[M+Na]+ 342.20732 183.8
[M-H]- 318.21082 185.4
[M+NH4]+ 337.25192 197.2
[M+K]+ 358.18126 185.2
[M+H-H2O]+ 302.21536 175.0
[M+HCOO]- 364.21630 194.8
[M+CH3COO]- 378.23195 212.7
[M+Na-2H]- 340.19277 179.5
[M]+ 319.21755 189.1
[M]- 319.21865 189.1
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.