CID 787658

4-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H17NO4S/c1-10-6-8-14(9-7-10)19(17,18)12-4-2-11(3-5-12)13(15)16/h2-5,10H,6-9H2,1H3,(H,15,16)
InChIKey
GMHMXSDZBUXIBZ-UHFFFAOYSA-N
Compound name
4-(4-methylpiperidin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

283.08783 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 161.8
[M+Na]+ 306.07705 171.9
[M+NH4]+ 301.12165 168.0
[M+K]+ 322.05099 166.0
[M-H]- 282.08055 162.6
[M+Na-2H]- 304.06250 166.4
[M]+ 283.08728 163.6
[M]- 283.08838 163.6
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