CID 28187

Thiobenzoic acid o-2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅NOS

SMILES

CN(C)CCOC(=S)C1=CC=CC=C1

InChI

InChI=1S/C11H15NOS/c1-12(2)8-9-13-11(14)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3

InChIKey

AKRSXCDTAKBRLC-UHFFFAOYSA-N

Compound name

O-[2-(dimethylamino)ethyl] benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 209.08743 Da
Monoisotopic Mass: 2.7
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]+	210.094706	146.5
[M+Na]+	232.076648	152.6
[M-H]-	208.080154	151.4
[M+NH4]+	227.121253	166.2
[M+K]+	248.050588	150.8
[M+H-H2O]+	192.084690	139.8
[M+HCOO]-	254.085631	165.9
[M+CH3COO]-	268.101281	190.8
[M+Na-2H]-	230.062096	148.9
[M]+	209.08688142	149.8
[M]-	209.08797858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe