CID 44350070

2,5-dimethoxy-4-isopropylthiophenethylamine

Structural Information

Molecular Formula

C₁₃H₂₁NO₂S

SMILES

CC(C)SC1=C(C=C(C(=C1)OC)CCN)OC

InChI

InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3

InChIKey

HDYZSVKZKDPLDT-UHFFFAOYSA-N

Compound name

2-(2,5-dimethoxy-4-propan-2-ylsulfanylphenyl)ethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 329
Patents: 255.1293 Da
Monoisotopic Mass: 2.5
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]+	256.136576	158.6
[M+Na]+	278.118518	165.6
[M-H]-	254.122024	161.9
[M+NH4]+	273.163123	176.2
[M+K]+	294.092458	162.7
[M+H-H2O]+	238.126560	151.9
[M+HCOO]-	300.127501	176.1
[M+CH3COO]-	314.143151	199.7
[M+Na-2H]-	276.103966	157.6
[M]+	255.12875142	163.6
[M]-	255.12984858	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe