CID 109435

68516-23-4

Structural Information

Molecular Formula
C9H12O3S
SMILES
CC(=O)C(C)(O)SCC1=CC=CO1
InChI
InChI=1S/C9H12O3S/c1-7(10)9(2,11)13-6-8-4-3-5-12-8/h3-5,11H,6H2,1-2H3
InChIKey
DRIFNOMSLSRDHQ-UHFFFAOYSA-N
Compound name
3-(furan-2-ylmethylsulfanyl)-3-hydroxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.05072 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05800 144.5
[M+Na]+ 223.03994 153.5
[M+NH4]+ 218.08454 151.8
[M+K]+ 239.01388 149.7
[M-H]- 199.04344 145.2
[M+Na-2H]- 221.02539 147.3
[M]+ 200.05017 146.3
[M]- 200.05127 146.3
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.