CID 98149

3,5,5-trimethylhexylamine

Structural Information

Molecular Formula

C₉H₂₁N

SMILES

CC(CCN)CC(C)(C)C

InChI

InChI=1S/C9H21N/c1-8(5-6-10)7-9(2,3)4/h8H,5-7,10H2,1-4H3

InChIKey

SIABJTQKCPDDKL-UHFFFAOYSA-N

Compound name

3,5,5-trimethylhexan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 272
Patents: 143.1674 Da
Monoisotopic Mass: 2.7
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]+	144.17468	137.5
[M+Na]+	166.15662	143.0
[M-H]-	142.16012	137.2
[M+NH4]+	161.20122	159.0
[M+K]+	182.13056	142.5
[M+H-H2O]+	126.16466	133.1
[M+HCOO]-	188.16560	158.2
[M+CH3COO]-	202.18125	180.9
[M+Na-2H]-	164.14207	141.5
[M]+	143.16685	136.9
[M]-	143.16795	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe