CID 12074193

2,5-dimethoxy-4-ethylthiophenethylamine

Structural Information

Molecular Formula

C₁₂H₁₉NO₂S

SMILES

CCSC1=C(C=C(C(=C1)OC)CCN)OC

InChI

InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3

InChIKey

HCWQGDLBIKOJPM-UHFFFAOYSA-N

Compound name

2-(4-ethylsulfanyl-2,5-dimethoxyphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 13
References: 384
Patents: 241.11365 Da
Monoisotopic Mass: 2.1
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]+	242.120926	153.6
[M+Na]+	264.102868	161.5
[M-H]-	240.106374	157.1
[M+NH4]+	259.147473	171.9
[M+K]+	280.076808	158.3
[M+H-H2O]+	224.110910	147.1
[M+HCOO]-	286.111851	172.5
[M+CH3COO]-	300.127501	195.8
[M+Na-2H]-	262.088316	154.3
[M]+	241.11310142	158.9
[M]-	241.11419858	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe