CID 871222

329908-47-6

Structural Information

Molecular Formula

C₁₃H₁₇NO₄S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)O

InChI

InChI=1S/C13H17NO4S/c1-10-5-6-11(9-12(10)13(15)16)19(17,18)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)

InChIKey

VWAYHOTULMZDBG-UHFFFAOYSA-N

Compound name

2-methyl-5-piperidin-1-ylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 283.08783 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe