CID 6479513

Chembl416605

Structural Information

Molecular Formula

C₂₁H₂₅N

SMILES

CCCCC#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21

InChI

InChI=1S/C21H25N/c1-3-4-5-6-7-8-11-17-22(2)18-20-15-12-14-19-13-9-10-16-21(19)20/h8-16H,3-5,17-18H2,1-2H3/b11-8+

InChIKey

PIOAVCMVBRSEKY-DHZHZOJOSA-N

Compound name

(E)-N-methyl-N-(naphthalen-1-ylmethyl)non-2-en-4-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 291.1987 Da
Monoisotopic Mass: 5.8
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]+	292.20598	176.6
[M+Na]+	314.18792	184.4
[M-H]-	290.19142	179.1
[M+NH4]+	309.23252	191.6
[M+K]+	330.16186	176.1
[M+H-H2O]+	274.19596	162.8
[M+HCOO]-	336.19690	192.9
[M+CH3COO]-	350.21255	214.9
[M+Na-2H]-	312.17337	179.0
[M]+	291.19815	172.9
[M]-	291.19925	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe