CID 3062479

S-(tetrahydro-2-oxo-4-phenyl-3-furanyl)methyl ethanethioate

Structural Information

Molecular Formula
C13H14O3S
SMILES
CC(=S)OC[C@@H]1C(COC1=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14O3S/c1-9(17)15-8-12-11(7-16-13(12)14)10-5-3-2-4-6-10/h2-6,11-12H,7-8H2,1H3/t11?,12-/m1/s1
InChIKey
OFCXTHGMPIOJDR-PIJUOVFKSA-N
Compound name
O-[[(3S)-2-oxo-4-phenyloxolan-3-yl]methyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.06636 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07364 155.9
[M+Na]+ 273.05558 167.1
[M+NH4]+ 268.10018 164.1
[M+K]+ 289.02952 161.1
[M-H]- 249.05908 160.1
[M+Na-2H]- 271.04103 160.5
[M]+ 250.06581 159.1
[M]- 250.06691 159.1
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.