CID 7131093

1-(2-cyanobenzenesulfonyl)piperidine-4-carboxylic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07468 161.4
[M+Na]+ 317.05662 170.7
[M+NH4]+ 312.10122 163.9
[M+K]+ 333.03056 162.2
[M-H]- 293.06012 154.7
[M+Na-2H]- 315.04207 163.4
[M]+ 294.06685 160.1
[M]- 294.06795 160.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe