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 134.0
[M+Na]+ 195.00863 142.4
[M-H]- 171.01213 138.9
[M+NH4]+ 190.05323 155.2
[M+K]+ 210.98257 142.5
[M+H-H2O]+ 155.01667 129.1
[M+HCOO]- 217.01761 152.9
[M+CH3COO]- 231.03326 175.2
[M+Na-2H]- 192.99408 136.1
[M]+ 172.01886 138.3
[M]- 172.01996 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