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

28
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 170.0
[M+Na]+ 342.07705 175.8
[M-H]- 318.08055 174.0
[M+NH4]+ 337.12165 183.1
[M+K]+ 358.05099 171.3
[M+H-H2O]+ 302.08509 162.5
[M+HCOO]- 364.08603 180.1
[M+CH3COO]- 378.10168 200.4
[M+Na-2H]- 340.06250 173.2
[M]+ 319.08728 168.6
[M]- 319.08838 168.6
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

No patent data available for this compound.