CID 7131093

871478-83-0

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄S

SMILES

C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=CC=C2C#N

InChI

InChI=1S/C13H14N2O4S/c14-9-11-3-1-2-4-12(11)20(18,19)15-7-5-10(6-8-15)13(16)17/h1-4,10H,5-8H2,(H,16,17)

InChIKey

LCXDLOJRFZNQRZ-UHFFFAOYSA-N

Compound name

1-(2-cyanophenyl)sulfonylpiperidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 294.0674 Da
Monoisotopic Mass: 0.8
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]+	295.074676	171.8
[M+Na]+	317.056618	179.9
[M-H]-	293.060124	174.9
[M+NH4]+	312.101223	183.7
[M+K]+	333.030558	175.6
[M+H-H2O]+	277.064660	158.4
[M+HCOO]-	339.065601	180.3
[M+CH3COO]-	353.081251	205.5
[M+Na-2H]-	315.042066	172.3
[M]+	294.06685142	165.3
[M]-	294.06794858	165.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe