CID 2079402

1-[4-(trifluoromethoxy)benzenesulfonyl]piperazine hydrochloride

Structural Information

Molecular Formula
C11H13F3N2O3S
SMILES
C1CN(CCN1)S(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C11H13F3N2O3S/c12-11(13,14)19-9-1-3-10(4-2-9)20(17,18)16-7-5-15-6-8-16/h1-4,15H,5-8H2
InChIKey
YNZSAWALMDCRMX-UHFFFAOYSA-N
Compound name
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

44
Patents

310.0599 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06718 164.3
[M+Na]+ 333.04912 170.9
[M-H]- 309.05262 162.3
[M+NH4]+ 328.09372 175.5
[M+K]+ 349.02306 166.2
[M+H-H2O]+ 293.05716 154.1
[M+HCOO]- 355.05810 170.9
[M+CH3COO]- 369.07375 194.7
[M+Na-2H]- 331.03457 167.0
[M]+ 310.05935 158.2
[M]- 310.06045 158.2
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