CID 2782731

1-[4-fluoro-2-(methylsulfonyl)phenyl]piperazine

Structural Information

Molecular Formula

C₁₁H₁₅FN₂O₂S

SMILES

CS(=O)(=O)C1=C(C=CC(=C1)F)N2CCNCC2

InChI

InChI=1S/C11H15FN2O2S/c1-17(15,16)11-8-9(12)2-3-10(11)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3

InChIKey

DZTMMTKMPVAHPW-UHFFFAOYSA-N

Compound name

1-(4-fluoro-2-methylsulfonylphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 258.08383 Da
Monoisotopic Mass: 0.7
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]+	259.091106	155.4
[M+Na]+	281.073048	162.7
[M-H]-	257.076554	156.4
[M+NH4]+	276.117653	169.2
[M+K]+	297.046988	157.8
[M+H-H2O]+	241.081090	147.1
[M+HCOO]-	303.082031	165.4
[M+CH3COO]-	317.097681	188.5
[M+Na-2H]-	279.058496	157.3
[M]+	258.08328142	151.2
[M]-	258.08437858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe