CID 811844

147959-02-2

Structural Information

Molecular Formula

C₁₆H₁₇NO₄S

SMILES

C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C16H17NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13H,7-10H2,(H,18,19)

InChIKey

MDJITYWHEVEXJY-UHFFFAOYSA-N

Compound name

1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 28
Patents: 319.08783 Da
Monoisotopic Mass: 2.3
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]+	320.095106	170.0
[M+Na]+	342.077048	175.8
[M-H]-	318.080554	174.0
[M+NH4]+	337.121653	183.1
[M+K]+	358.050988	171.3
[M+H-H2O]+	302.085090	162.5
[M+HCOO]-	364.086031	180.1
[M+CH3COO]-	378.101681	200.4
[M+Na-2H]-	340.062496	173.2
[M]+	319.08728142	168.6
[M]-	319.08837858	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe