CID 811844

147959-02-2

Structural Information

Molecular Formula
C16H17NO4S
SMILES
C1CN(CCC1C(=O)O)S(=O)(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C16H17NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h1-6,11,13H,7-10H2,(H,18,19)
InChIKey
MDJITYWHEVEXJY-UHFFFAOYSA-N
Compound name
1-naphthalen-2-ylsulfonylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

319.08783 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 168.8
[M+Na]+ 342.07705 180.4
[M+NH4]+ 337.12165 175.9
[M+K]+ 358.05099 173.2
[M-H]- 318.08055 170.8
[M+Na-2H]- 340.06250 174.6
[M]+ 319.08728 171.4
[M]- 319.08838 171.4
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

patents stripe