CID 767889

7311-93-5

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

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

InChI

InChI=1S/C12H15NO4S/c14-12(15)10-5-4-6-11(9-10)18(16,17)13-7-2-1-3-8-13/h4-6,9H,1-3,7-8H2,(H,14,15)

InChIKey

QRFCJPBEPZZXEE-UHFFFAOYSA-N

Compound name

3-piperidin-1-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 78
Patents: 269.07217 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]+	270.07945	157.4
[M+Na]+	292.06139	167.4
[M+NH4]+	287.10599	163.8
[M+K]+	308.03533	161.4
[M-H]-	268.06489	158.2
[M+Na-2H]-	290.04684	162.5
[M]+	269.07162	159.2
[M]-	269.07272	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe