CID 5580

4-aminophenyltrimethylammonium iodide

Structural Information

Molecular Formula

C₉H₁₅N₂

SMILES

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

InChI

InChI=1S/C9H15N2/c1-11(2,3)9-6-4-8(10)5-7-9/h4-7H,10H2,1-3H3/q+1

InChIKey

MSHIGWWCLPELSB-UHFFFAOYSA-N

Compound name

(4-aminophenyl)-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 87
Patents: 151.12352 Da
Monoisotopic Mass: 1.2
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]+	152.13080	128.6
[M+Na]+	174.11274	136.1
[M-H]-	150.11624	133.9
[M+NH4]+	169.15734	150.1
[M+K]+	190.08668	129.4
[M+H-H2O]+	134.12078	126.1
[M+HCOO]-	196.12172	154.2
[M+CH3COO]-	210.13737	177.7
[M+Na-2H]-	172.09819	139.3
[M]+	151.12297	126.2
[M]-	151.12407	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe