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

12
Patents

172.01941 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.026686 134.0
[M+Na]+ 195.008628 142.4
[M-H]- 171.012134 138.9
[M+NH4]+ 190.053233 155.2
[M+K]+ 210.982568 142.5
[M+H-H2O]+ 155.016670 129.1
[M+HCOO]- 217.017611 152.9
[M+CH3COO]- 231.033261 175.2
[M+Na-2H]- 192.994076 136.1
[M]+ 172.01886142 138.3
[M]- 172.01995858 138.3
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

patents stripe