CID 5225625

477334-53-5

Structural Information

Molecular Formula
C16H15FO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C16H15FO3S/c1-12-2-8-15(9-3-12)21(19,20)11-10-16(18)13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3
InChIKey
SQNZHMVKRGDDNK-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

306.0726 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.07988 166.6
[M+Na]+ 329.06182 175.0
[M-H]- 305.06532 172.3
[M+NH4]+ 324.10642 181.9
[M+K]+ 345.03576 170.1
[M+H-H2O]+ 289.06986 158.5
[M+HCOO]- 351.07080 182.7
[M+CH3COO]- 365.08645 201.6
[M+Na-2H]- 327.04727 168.4
[M]+ 306.07205 169.4
[M]- 306.07315 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.