CID 3429447

630049-57-9

Structural Information

Molecular Formula
C13H14F3NO4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C13H14F3NO4S/c14-13(15,16)10-2-1-3-11(8-10)22(20,21)17-6-4-9(5-7-17)12(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKey
CZKISWJELFZXCR-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

337.05957 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06685 169.5
[M+Na]+ 360.04879 175.8
[M-H]- 336.05229 169.0
[M+NH4]+ 355.09339 181.0
[M+K]+ 376.02273 171.5
[M+H-H2O]+ 320.05683 160.1
[M+HCOO]- 382.05777 176.1
[M+CH3COO]- 396.07342 201.4
[M+Na-2H]- 358.03424 170.1
[M]+ 337.05902 164.3
[M]- 337.06012 164.3
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

patents stripe