CID 2740746

Hms1668d02

Structural Information

Molecular Formula

C₂₀H₁₇F₆NO₃S

SMILES

C1CN(CCC1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C20H17F6NO3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)31(29,30)27-8-6-14(7-9-27)18(28)13-4-2-1-3-5-13/h1-5,10-12,14H,6-9H2

InChIKey

MQFOZFCAWOISRC-UHFFFAOYSA-N

Compound name

[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 465.08334 Da
Monoisotopic Mass: 4.7
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]+	466.090616	200.8
[M+Na]+	488.072558	207.4
[M-H]-	464.076064	200.6
[M+NH4]+	483.117163	207.4
[M+K]+	504.046498	200.8
[M+H-H2O]+	448.080600	186.9
[M+HCOO]-	510.081541	203.0
[M+CH3COO]-	524.097191	227.5
[M+Na-2H]-	486.058006	199.6
[M]+	465.08279142	192.2
[M]-	465.08388858	192.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.