CID 2305612

97630-01-8

Structural Information

Molecular Formula

C₁₁H₁₃F₃N₂O₂S

SMILES

C1CN(CCN1)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C11H13F3N2O2S/c12-11(13,14)9-2-1-3-10(8-9)19(17,18)16-6-4-15-5-7-16/h1-3,8,15H,4-7H2

InChIKey

HIYPETNTYHIVOH-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenyl]sulfonylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 20
Patents: 294.06497 Da
Monoisotopic Mass: 1.3
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]+	295.07225	161.2
[M+Na]+	317.05419	168.0
[M-H]-	293.05769	159.3
[M+NH4]+	312.09879	173.2
[M+K]+	333.02813	162.7
[M+H-H2O]+	277.06223	151.2
[M+HCOO]-	339.06317	167.5
[M+CH3COO]-	353.07882	192.6
[M+Na-2H]-	315.03964	163.7
[M]+	294.06442	153.7
[M]-	294.06552	153.7

Literature stripe

literature stripe

Patent stripe

patents stripe