CID 3021164

87787-49-3

Structural Information

Molecular Formula

C₁₃H₁₁FO₂S

SMILES

CC1=CC(=CC=C1)S(=O)(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C13H11FO2S/c1-10-3-2-4-13(9-10)17(15,16)12-7-5-11(14)6-8-12/h2-9H,1H3

InChIKey

OTJNJSHIASASQC-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)sulfonyl-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.04637 Da
Monoisotopic Mass: 3.2
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]+	251.053646	150.6
[M+Na]+	273.035588	160.7
[M-H]-	249.039094	157.0
[M+NH4]+	268.080193	168.6
[M+K]+	289.009528	156.0
[M+H-H2O]+	233.043630	143.3
[M+HCOO]-	295.044571	168.5
[M+CH3COO]-	309.060221	190.6
[M+Na-2H]-	271.021036	154.9
[M]+	250.04582142	152.3
[M]-	250.04691858	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.