CID 200873

2891-96-5

Structural Information

Molecular Formula
C7H8O3S
SMILES
CS(=O)CC(=O)C1=CC=CO1
InChI
InChI=1S/C7H8O3S/c1-11(9)5-6(8)7-3-2-4-10-7/h2-4H,5H2,1H3
InChIKey
MBEAPRDDKXQFSA-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)-2-methylsulfinylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

172.01941 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.02669 134.9
[M+Na]+ 195.00863 145.0
[M+NH4]+ 190.05323 142.8
[M+K]+ 210.98257 140.8
[M-H]- 171.01213 136.5
[M+Na-2H]- 192.99408 138.4
[M]+ 172.01886 137.0
[M]- 172.01996 137.0
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