CID 77621

4004-97-1

Structural Information

Molecular Formula

C₁₇H₁₉FN₂O₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC=C(C=C3)F

InChI

InChI=1S/C17H19FN2O2S/c1-14-2-8-17(9-3-14)23(21,22)20-12-10-19(11-13-20)16-6-4-15(18)5-7-16/h2-9H,10-13H2,1H3

InChIKey

CIGSCDLAXLXDQV-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-4-(4-methylphenyl)sulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 334.1151 Da
Monoisotopic Mass: 3.1
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]+	335.122376	176.4
[M+Na]+	357.104318	183.8
[M-H]-	333.107824	181.7
[M+NH4]+	352.148923	187.5
[M+K]+	373.078258	177.8
[M+H-H2O]+	317.112360	166.0
[M+HCOO]-	379.113301	187.4
[M+CH3COO]-	393.128951	206.1
[M+Na-2H]-	355.089766	177.7
[M]+	334.11455142	173.9
[M]-	334.11564858	173.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe