CID 25497532

949791-66-6

Structural Information

Molecular Formula
C13H14F3NO5S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=CC(=C2)OC(F)(F)F
InChI
InChI=1S/C13H14F3NO5S/c14-13(15,16)22-10-2-1-3-11(8-10)23(20,21)17-6-4-9(5-7-17)12(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKey
KEUKFUPPTMOZGY-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.05447 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.06175 172.4
[M+Na]+ 376.04369 178.4
[M-H]- 352.04719 171.8
[M+NH4]+ 371.08829 183.1
[M+K]+ 392.01763 174.8
[M+H-H2O]+ 336.05173 162.8
[M+HCOO]- 398.05267 179.2
[M+CH3COO]- 412.06832 203.6
[M+Na-2H]- 374.02914 173.4
[M]+ 353.05392 168.6
[M]- 353.05502 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.