CID 126280

Indatraline

Structural Information

Molecular Formula

C₁₆H₁₅Cl₂N

SMILES

CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m0/s1

InChIKey

SVFXPTLYMIXFRX-XJKSGUPXSA-N

Compound name

(1R,3S)-3-(3,4-dichlorophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 62
References: 149
Patents: 291.05817 Da
Monoisotopic Mass: 4.4
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	167.3
[M+Na]+	314.047388	177.5
[M-H]-	290.050894	174.3
[M+NH4]+	309.091993	187.1
[M+K]+	330.021328	169.5
[M+H-H2O]+	274.055430	161.6
[M+HCOO]-	336.056371	181.3
[M+CH3COO]-	350.072021	179.4
[M+Na-2H]-	312.032836	169.5
[M]+	291.05762142	169.5
[M]-	291.05871858	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe