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

8
Patents

283.08783 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.095106 161.7
[M+Na]+ 306.077048 167.5
[M-H]- 282.080554 165.2
[M+NH4]+ 301.121653 175.5
[M+K]+ 322.050988 164.0
[M+H-H2O]+ 266.085090 154.7
[M+HCOO]- 328.086031 173.0
[M+CH3COO]- 342.101681 193.4
[M+Na-2H]- 304.062496 162.8
[M]+ 283.08728142 160.4
[M]- 283.08837858 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

patents stripe