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

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

No literature data available for this compound.

Patent stripe

patents stripe