CID 109435

Einecs 271-139-4

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 143.7
[M+Na]+ 223.03994 151.2
[M-H]- 199.04344 147.0
[M+NH4]+ 218.08454 163.3
[M+K]+ 239.01388 150.5
[M+H-H2O]+ 183.04798 139.2
[M+HCOO]- 245.04892 159.8
[M+CH3COO]- 259.06457 178.9
[M+Na-2H]- 221.02539 146.5
[M]+ 200.05017 147.8
[M]- 200.05127 147.8
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.