CID 60840

Aptiganel

Structural Information

Molecular Formula

C₂₀H₂₁N₃

SMILES

CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N

InChI

InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)

InChIKey

BFNCJMURTMZBTE-UHFFFAOYSA-N

Compound name

1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 65
References: 3362
Patents: 303.17355 Da
Monoisotopic Mass: 4.6
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]+	304.18083	173.3
[M+Na]+	326.16277	178.6
[M-H]-	302.16627	182.5
[M+NH4]+	321.20737	189.1
[M+K]+	342.13671	174.5
[M+H-H2O]+	286.17081	163.8
[M+HCOO]-	348.17175	198.9
[M+CH3COO]-	362.18740	218.7
[M+Na-2H]-	324.14822	178.6
[M]+	303.17300	172.5
[M]-	303.17410	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe