CID 7131095

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

Structural Information

Molecular Formula
C13H14N2O4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C13H14N2O4S/c14-9-10-1-3-12(4-2-10)20(18,19)15-7-5-11(6-8-15)13(16)17/h1-4,11H,5-8H2,(H,16,17)
InChIKey
ZQEBOWPRCWAPOI-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)sulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 171.8
[M+Na]+ 317.05662 179.9
[M-H]- 293.06012 174.9
[M+NH4]+ 312.10122 183.7
[M+K]+ 333.03056 175.6
[M+H-H2O]+ 277.06466 158.4
[M+HCOO]- 339.06560 180.3
[M+CH3COO]- 353.08125 205.5
[M+Na-2H]- 315.04207 172.3
[M]+ 294.06685 165.3
[M]- 294.06795 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe