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 172.7
[M+Na]+ 394.00982 180.4
[M-H]- 370.01332 172.8
[M+NH4]+ 389.05442 184.1
[M+K]+ 409.98376 174.8
[M+H-H2O]+ 354.01786 164.4
[M+HCOO]- 416.01880 174.9
[M+CH3COO]- 430.03445 206.3
[M+Na-2H]- 391.99527 172.7
[M]+ 371.02005 170.1
[M]- 371.02115 170.1
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.