CID 48964

M-(methylthio)benzoic acid 2-(diethylamino)ethyl ester

Structural Information

Molecular Formula

C₁₄H₂₁NO₂S

SMILES

CCN(CC)CCOC(=O)C1=CC(=CC=C1)SC

InChI

InChI=1S/C14H21NO2S/c1-4-15(5-2)9-10-17-14(16)12-7-6-8-13(11-12)18-3/h6-8,11H,4-5,9-10H2,1-3H3

InChIKey

ASNIXICSPYDHKP-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 3-methylsulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.1293 Da
Monoisotopic Mass: 3.1
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]+	268.136576	163.0
[M+Na]+	290.118518	168.4
[M-H]-	266.122024	167.5
[M+NH4]+	285.163123	180.5
[M+K]+	306.092458	166.5
[M+H-H2O]+	250.126560	155.6
[M+HCOO]-	312.127501	181.6
[M+CH3COO]-	326.143151	202.9
[M+Na-2H]-	288.103966	163.2
[M]+	267.12875142	169.2
[M]-	267.12984858	169.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.