CID 3049085

Lcg 21658

Structural Information

Molecular Formula

C₁₂H₂₇NO

SMILES

CCCC(CCC)(CCC)NCCO

InChI

InChI=1S/C12H27NO/c1-4-7-12(8-5-2,9-6-3)13-10-11-14/h13-14H,4-11H2,1-3H3

InChIKey

FXIVKTPYFKKNDC-UHFFFAOYSA-N

Compound name

2-(4-propylheptan-4-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 201.20926 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]+	202.216536	154.1
[M+Na]+	224.198478	158.0
[M-H]-	200.201984	152.1
[M+NH4]+	219.243083	172.7
[M+K]+	240.172418	156.1
[M+H-H2O]+	184.206520	149.0
[M+HCOO]-	246.207461	174.1
[M+CH3COO]-	260.223111	189.9
[M+Na-2H]-	222.183926	158.3
[M]+	201.20871142	155.9
[M]-	201.20980858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe