CID 12315927

2,5-dimethoxy-4-methylthiophenethylamine

Structural Information

Molecular Formula

C₁₁H₁₇NO₂S

SMILES

COC1=CC(=C(C=C1CCN)OC)SC

InChI

InChI=1S/C11H17NO2S/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3

InChIKey

UPZMYCMLLQTYEM-UHFFFAOYSA-N

Compound name

2-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 200
Patents: 227.098 Da
Monoisotopic Mass: 1.7
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]+	228.105276	149.2
[M+Na]+	250.087218	157.4
[M-H]-	226.090724	152.8
[M+NH4]+	245.131823	168.1
[M+K]+	266.061158	154.5
[M+H-H2O]+	210.095260	142.9
[M+HCOO]-	272.096201	168.4
[M+CH3COO]-	286.111851	192.8
[M+Na-2H]-	248.072666	150.4
[M]+	227.09745142	154.1
[M]-	227.09854858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe