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
2
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]+ 201.057996 143.7
[M+Na]+ 223.039938 151.2
[M-H]- 199.043444 147.0
[M+NH4]+ 218.084543 163.3
[M+K]+ 239.013878 150.5
[M+H-H2O]+ 183.047980 139.2
[M+HCOO]- 245.048921 159.8
[M+CH3COO]- 259.064571 178.9
[M+Na-2H]- 221.025386 146.5
[M]+ 200.05017142 147.8
[M]- 200.05126858 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.