CID 16773365

1-phenylmethanesulfonylpiperidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
C1CC(CN(C1)S(=O)(=O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16)
InChIKey
MOYULDUQFKHJBM-UHFFFAOYSA-N
Compound name
1-benzylsulfonylpiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

283.08783 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 162.1
[M+Na]+ 306.07705 167.1
[M-H]- 282.08055 165.3
[M+NH4]+ 301.12165 175.6
[M+K]+ 322.05099 163.5
[M+H-H2O]+ 266.08509 154.9
[M+HCOO]- 328.08603 173.4
[M+CH3COO]- 342.10168 192.2
[M+Na-2H]- 304.06250 163.8
[M]+ 283.08728 160.4
[M]- 283.08838 160.4
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

No patent data available for this compound.