CID 15107528

N-despropyl-rotigotine

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

C1CC2=C(CC1NCCC3=CC=CS3)C=CC=C2O

InChI

InChI=1S/C16H19NOS/c18-16-5-1-3-12-11-13(6-7-15(12)16)17-9-8-14-4-2-10-19-14/h1-5,10,13,17-18H,6-9,11H2

InChIKey

RDMWWGLKUMLLTG-UHFFFAOYSA-N

Compound name

6-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 273.11874 Da
Monoisotopic Mass: 3.5
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]+	274.126016	160.3
[M+Na]+	296.107958	166.5
[M-H]-	272.111464	166.2
[M+NH4]+	291.152563	179.1
[M+K]+	312.081898	160.9
[M+H-H2O]+	256.116000	154.0
[M+HCOO]-	318.116941	176.7
[M+CH3COO]-	332.132591	171.5
[M+Na-2H]-	294.093406	162.2
[M]+	273.11819142	159.2
[M]-	273.11928858	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe