CID 2487658

1-[4-chloro-3-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C13H13ClF3NO4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F
InChI
InChI=1S/C13H13ClF3NO4S/c14-11-2-1-9(7-10(11)13(15,16)17)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKey
LUVBPRSIHUQMSZ-UHFFFAOYSA-N
Compound name
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.0206 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02788 178.2
[M+Na]+ 394.00982 185.1
[M+NH4]+ 389.05442 181.4
[M+K]+ 409.98376 180.4
[M-H]- 370.01332 173.7
[M+Na-2H]- 391.99527 179.9
[M]+ 371.02005 178.1
[M]- 371.02115 178.1
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.