CID 3703123

855715-10-5

Structural Information

Molecular Formula

C₁₇H₁₇NO₃S

SMILES

CC1=CC=C(C=C1)N2C(C(CCC2=O)C(=O)O)C3=CC=CS3

InChI

InChI=1S/C17H17NO3S/c1-11-4-6-12(7-5-11)18-15(19)9-8-13(17(20)21)16(18)14-3-2-10-22-14/h2-7,10,13,16H,8-9H2,1H3,(H,20,21)

InChIKey

KIQDHOPFZJKODK-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 315.09293 Da
Monoisotopic Mass: 2.5
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]+	316.100206	172.5
[M+Na]+	338.082148	179.6
[M-H]-	314.085654	179.9
[M+NH4]+	333.126753	187.2
[M+K]+	354.056088	174.5
[M+H-H2O]+	298.090190	165.1
[M+HCOO]-	360.091131	186.0
[M+CH3COO]-	374.106781	201.7
[M+Na-2H]-	336.067596	169.0
[M]+	315.09238142	171.7
[M]-	315.09347858	171.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.