CID 253893

3,3-diethoxy-2-phenylthietane 1,1-dioxide

Structural Information

Molecular Formula
C13H18O4S
SMILES
CCOC1(CS(=O)(=O)C1C2=CC=CC=C2)OCC
InChI
InChI=1S/C13H18O4S/c1-3-16-13(17-4-2)10-18(14,15)12(13)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKey
BFBJCPIDCGRZEJ-UHFFFAOYSA-N
Compound name
3,3-diethoxy-2-phenylthietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.0926 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09988 152.8
[M+Na]+ 293.08182 159.5
[M-H]- 269.08532 159.5
[M+NH4]+ 288.12642 166.9
[M+K]+ 309.05576 160.3
[M+H-H2O]+ 253.08986 142.5
[M+HCOO]- 315.09080 170.0
[M+CH3COO]- 329.10645 196.4
[M+Na-2H]- 291.06727 157.1
[M]+ 270.09205 167.6
[M]- 270.09315 167.6
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.