CID 215583

2-(dimethylamino)ethyl ((4-methylphenyl)thio)acetate hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₉NO₂S

SMILES

CC1=CC=C(C=C1)SCC(=O)OCCN(C)C

InChI

InChI=1S/C13H19NO2S/c1-11-4-6-12(7-5-11)17-10-13(15)16-9-8-14(2)3/h4-7H,8-10H2,1-3H3

InChIKey

SCJAXZAOBZWJGR-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethyl 2-(4-methylphenyl)sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 253.11365 Da
Monoisotopic Mass: 2.8
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]+	254.120926	158.5
[M+Na]+	276.102868	164.4
[M-H]-	252.106374	163.2
[M+NH4]+	271.147473	176.6
[M+K]+	292.076808	162.6
[M+H-H2O]+	236.110910	151.3
[M+HCOO]-	298.111851	177.4
[M+CH3COO]-	312.127501	199.9
[M+Na-2H]-	274.088316	159.2
[M]+	253.11310142	164.3
[M]-	253.11419858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.