CID 2770512

385403-97-4

Structural Information

Molecular Formula

C₁₂H₁₄FNO₄S

SMILES

C1CC(CN(C1)S(=O)(=O)C2=CC=C(C=C2)F)C(=O)O

InChI

InChI=1S/C12H14FNO4S/c13-10-3-5-11(6-4-10)19(17,18)14-7-1-2-9(8-14)12(15)16/h3-6,9H,1-2,7-8H2,(H,15,16)

InChIKey

YHEGAHHBWFRTCB-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 11
Patents: 287.06274 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.07002	161.8
[M+Na]+	310.05196	171.0
[M+NH4]+	305.09656	167.3
[M+K]+	326.02590	165.3
[M-H]-	286.05546	161.0
[M+Na-2H]-	308.03741	165.8
[M]+	287.06219	163.0
[M]-	287.06329	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe