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]+ 251.073636 155.7
[M+Na]+ 273.055578 163.3
[M-H]- 249.059084 163.4
[M+NH4]+ 268.100183 174.1
[M+K]+ 289.029518 161.4
[M+H-H2O]+ 233.063620 150.0
[M+HCOO]- 295.064561 172.7
[M+CH3COO]- 309.080211 190.3
[M+Na-2H]- 271.041026 155.4
[M]+ 250.06581142 158.5
[M]- 250.06690858 158.5
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.