CID 287333

132710-79-3

Structural Information

Molecular Formula

C₁₃H₁₉NO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)C

InChI

InChI=1S/C13H19NO3S/c1-11-3-5-13(6-4-11)18(15,16)17-12-7-9-14(2)10-8-12/h3-6,12H,7-10H2,1-2H3

InChIKey

SHXBDIPVBFVOMK-UHFFFAOYSA-N

Compound name

(1-methylpiperidin-4-yl) 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 269.10855 Da
Monoisotopic Mass: 2.2
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]+	270.11583	159.7
[M+Na]+	292.09777	166.4
[M-H]-	268.10127	164.7
[M+NH4]+	287.14237	175.2
[M+K]+	308.07171	163.2
[M+H-H2O]+	252.10581	152.4
[M+HCOO]-	314.10675	173.2
[M+CH3COO]-	328.12240	193.7
[M+Na-2H]-	290.08322	162.0
[M]+	269.10800	160.1
[M]-	269.10910	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe