CID 24728635

207740-26-9

Structural Information

Molecular Formula

C₁₃H₂₁NO₂S

SMILES

CCCSC1=C(C=C(C(=C1)OC)CCN)OC

InChI

InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3

InChIKey

OLEVEPDJOFPJTF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 28
References: 374
Patents: 255.1293 Da
Monoisotopic Mass: 2.6
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	158.0
[M+Na]+	278.118518	165.4
[M-H]-	254.122024	161.3
[M+NH4]+	273.163123	175.8
[M+K]+	294.092458	162.0
[M+H-H2O]+	238.126560	151.3
[M+HCOO]-	300.127501	176.6
[M+CH3COO]-	314.143151	198.8
[M+Na-2H]-	276.103966	158.3
[M]+	255.12875142	163.7
[M]-	255.12984858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe