CID 98738

84255-02-7

Structural Information

Molecular Formula

C₁₉H₂₁NO₄S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C19H21NO4S/c1-15-7-9-17(10-8-15)25(23,24)20-13-11-19(12-14-20,18(21)22)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)

InChIKey

RUPQNAVADOVYKW-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 359.11914 Da
Monoisotopic Mass: 2.9
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]+	360.12642	182.9
[M+Na]+	382.10836	188.3
[M-H]-	358.11186	189.2
[M+NH4]+	377.15296	195.0
[M+K]+	398.08230	183.7
[M+H-H2O]+	342.11640	174.6
[M+HCOO]-	404.11734	193.6
[M+CH3COO]-	418.13299	207.0
[M+Na-2H]-	380.09381	185.2
[M]+	359.11859	181.4
[M]-	359.11969	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe