CID 117942384

4-fluoro-7-(methylsulfonyl)-2,3-dihydro-1h-inden-1-one

Structural Information

Molecular Formula
C10H9FO3S
SMILES
CS(=O)(=O)C1=C2C(=C(C=C1)F)CCC2=O
InChI
InChI=1S/C10H9FO3S/c1-15(13,14)9-5-3-7(11)6-2-4-8(12)10(6)9/h3,5H,2,4H2,1H3
InChIKey
MXSXOWBXGXOAMP-UHFFFAOYSA-N
Compound name
4-fluoro-7-methylsulfonyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

228.02565 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03293 144.1
[M+Na]+ 251.01487 155.4
[M-H]- 227.01837 148.4
[M+NH4]+ 246.05947 166.2
[M+K]+ 266.98881 151.9
[M+H-H2O]+ 211.02291 139.3
[M+HCOO]- 273.02385 161.0
[M+CH3COO]- 287.03950 186.0
[M+Na-2H]- 249.00032 147.0
[M]+ 228.02510 146.9
[M]- 228.02620 146.9
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

patents stripe