CID 13458368

Chembl521163

Structural Information

Molecular Formula
C19H16F6N2O3S
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H16F6N2O3S/c20-18(21,22)14-10-15(19(23,24)25)12-16(11-14)31(29,30)27-8-6-26(7-9-27)17(28)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2
InChIKey
PIYWKJKVVMSCGG-UHFFFAOYSA-N
Compound name
[4-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

466.07858 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.08586 201.3
[M+Na]+ 489.06780 208.4
[M-H]- 465.07130 200.0
[M+NH4]+ 484.11240 206.6
[M+K]+ 505.04174 201.7
[M+H-H2O]+ 449.07584 186.9
[M+HCOO]- 511.07678 202.5
[M+CH3COO]- 525.09243 226.6
[M+Na-2H]- 487.05325 200.7
[M]+ 466.07803 192.8
[M]- 466.07913 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe