CID 106862

Einecs 267-290-0

Structural Information

Molecular Formula
C13H16O4S
SMILES
CC(=O)C1(CC(=O)C(O1)(C)SCC2=CC=CO2)C
InChI
InChI=1S/C13H16O4S/c1-9(14)12(2)7-11(15)13(3,17-12)18-8-10-5-4-6-16-10/h4-6H,7-8H2,1-3H3
InChIKey
GQCBHHWLIWZIIT-UHFFFAOYSA-N
Compound name
5-acetyl-2-(furan-2-ylmethylsulfanyl)-2,5-dimethyloxolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

268.07693 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08421 156.0
[M+Na]+ 291.06615 165.1
[M-H]- 267.06965 164.8
[M+NH4]+ 286.11075 178.1
[M+K]+ 307.04009 165.5
[M+H-H2O]+ 251.07419 153.7
[M+HCOO]- 313.07513 173.0
[M+CH3COO]- 327.09078 192.8
[M+Na-2H]- 289.05160 158.0
[M]+ 268.07638 162.6
[M]- 268.07748 162.6
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

patents stripe