CID 199077

Brn 1967478

Structural Information

Molecular Formula
C11H14O3S
SMILES
CCC1(COS(=O)OC1)C2=CC=CC=C2
InChI
InChI=1S/C11H14O3S/c1-2-11(8-13-15(12)14-9-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey
TWHCKQVNTIYKSJ-UHFFFAOYSA-N
Compound name
5-ethyl-5-phenyl-1,3,2-dioxathiane 2-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06636 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07364 145.6
[M+Na]+ 249.05558 153.0
[M-H]- 225.05908 153.7
[M+NH4]+ 244.10018 163.6
[M+K]+ 265.02952 153.1
[M+H-H2O]+ 209.06362 139.7
[M+HCOO]- 271.06456 161.1
[M+CH3COO]- 285.08021 184.0
[M+Na-2H]- 247.04103 151.8
[M]+ 226.06581 147.2
[M]- 226.06691 147.2
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.