CID 2389227

2-[4-(piperidine-1-sulfonyl)phenyl]acetic acid

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CC(=O)O

InChI

InChI=1S/C13H17NO4S/c15-13(16)10-11-4-6-12(7-5-11)19(17,18)14-8-2-1-3-9-14/h4-7H,1-3,8-10H2,(H,15,16)

InChIKey

NNUIKHKGHUBPMY-UHFFFAOYSA-N

Compound name

2-(4-piperidin-1-ylsulfonylphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 283.08783 Da
Monoisotopic Mass: 1.4
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]+	284.095106	162.1
[M+Na]+	306.077048	167.1
[M-H]-	282.080554	165.3
[M+NH4]+	301.121653	175.6
[M+K]+	322.050988	163.5
[M+H-H2O]+	266.085090	154.9
[M+HCOO]-	328.086031	173.4
[M+CH3COO]-	342.101681	192.2
[M+Na-2H]-	304.062496	163.8
[M]+	283.08728142	160.4
[M]-	283.08837858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe