CID 2774722

1-(3-fluorophenyl)-2-(methylsulfonyl)ethanone

Structural Information

Molecular Formula
C9H9FO3S
SMILES
CS(=O)(=O)CC(=O)C1=CC(=CC=C1)F
InChI
InChI=1S/C9H9FO3S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5H,6H2,1H3
InChIKey
VSVWRPDWOFICOX-UHFFFAOYSA-N
Compound name
1-(3-fluorophenyl)-2-methylsulfonylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.02565 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03293 140.5
[M+Na]+ 239.01487 149.6
[M-H]- 215.01837 143.5
[M+NH4]+ 234.05947 159.6
[M+K]+ 254.98881 146.9
[M+H-H2O]+ 199.02291 134.3
[M+HCOO]- 261.02385 157.4
[M+CH3COO]- 275.03950 183.7
[M+Na-2H]- 237.00032 143.9
[M]+ 216.02510 142.9
[M]- 216.02620 142.9
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.