CID 117672

25941-41-7

Structural Information

Molecular Formula

C₈H₁₉NO₂

SMILES

CCC(CN(C)C)(CO)CO

InChI

InChI=1S/C8H19NO2/c1-4-8(6-10,7-11)5-9(2)3/h10-11H,4-7H2,1-3H3

InChIKey

PBIHVCKVWPFHMN-UHFFFAOYSA-N

Compound name

2-[(dimethylamino)methyl]-2-ethylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 161.14159 Da
Monoisotopic Mass: -0.1
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]+	162.148866	139.1
[M+Na]+	184.130808	144.4
[M-H]-	160.134314	137.8
[M+NH4]+	179.175413	159.1
[M+K]+	200.104748	144.4
[M+H-H2O]+	144.138850	134.5
[M+HCOO]-	206.139791	159.6
[M+CH3COO]-	220.155441	180.5
[M+Na-2H]-	182.116256	144.1
[M]+	161.14104142	140.1
[M]-	161.14213858	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe