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: 2
Patents: 306.0726 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe