CID 472141

Schembl23745658

Structural Information

Molecular Formula

C₁₇H₁₆F₂N₂

SMILES

C1=CC=C2C(=C1)C(=CN2)CCNCC3=C(C=C(C=C3)F)F

InChI

InChI=1S/C17H16F2N2/c18-14-6-5-13(16(19)9-14)10-20-8-7-12-11-21-17-4-2-1-3-15(12)17/h1-6,9,11,20-21H,7-8,10H2

InChIKey

CLNQFQAVUSXFLU-UHFFFAOYSA-N

Compound name

N-[(2,4-difluorophenyl)methyl]-2-(1H-indol-3-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 286.12814 Da
Monoisotopic Mass: 3.8
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]+	287.13542	162.5
[M+Na]+	309.11736	171.9
[M-H]-	285.12086	165.4
[M+NH4]+	304.16196	179.1
[M+K]+	325.09130	164.3
[M+H-H2O]+	269.12540	152.8
[M+HCOO]-	331.12634	184.1
[M+CH3COO]-	345.14199	173.9
[M+Na-2H]-	307.10281	167.1
[M]+	286.12759	160.8
[M]-	286.12869	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe