CID 14029538

Chembl3276715

Structural Information

Molecular Formula

C₂₀H₃₆N

SMILES

CCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1

InChI

InChI=1S/C20H36N/c1-4-5-6-7-8-9-10-11-15-18-21(2,3)19-20-16-13-12-14-17-20/h12-14,16-17H,4-11,15,18-19H2,1-3H3/q+1

InChIKey

OVQUVWCFWHMKRG-UHFFFAOYSA-N

Compound name

benzyl-dimethyl-undecylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
Patents: 290.2848 Da
Monoisotopic Mass: 6.8
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]+	291.29208	177.7
[M+Na]+	313.27402	180.4
[M-H]-	289.27752	181.1
[M+NH4]+	308.31862	193.9
[M+K]+	329.24796	171.3
[M+H-H2O]+	273.28206	172.9
[M+HCOO]-	335.28300	199.1
[M+CH3COO]-	349.29865	206.3
[M+Na-2H]-	311.25947	183.6
[M]+	290.28425	180.7
[M]-	290.28535	180.7

Literature stripe

literature stripe

Patent stripe

patents stripe