CID 9947999

Dasotraline

Structural Information

Molecular Formula

C₁₆H₁₅Cl₂N

SMILES

C1C[C@H](C2=CC=CC=C2[C@@H]1C3=CC(=C(C=C3)Cl)Cl)N

InChI

InChI=1S/C16H15Cl2N/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11,16H,6,8,19H2/t11-,16+/m0/s1

InChIKey

SRPXSILJHWNFMK-MEDUHNTESA-N

Compound name

(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 92
References: 2600
Patents: 291.05817 Da
Monoisotopic Mass: 4.3
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]+	292.065446	165.0
[M+Na]+	314.047388	174.4
[M-H]-	290.050894	171.1
[M+NH4]+	309.091993	182.7
[M+K]+	330.021328	166.4
[M+H-H2O]+	274.055430	159.1
[M+HCOO]-	336.056371	176.4
[M+CH3COO]-	350.072021	176.3
[M+Na-2H]-	312.032836	168.2
[M]+	291.05762142	164.3
[M]-	291.05871858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe