CID 79078

3-(dimethylamino)-1,2-propanediol

Structural Information

Molecular Formula

C₅H₁₃NO₂

SMILES

CN(C)CC(CO)O

InChI

InChI=1S/C5H13NO2/c1-6(2)3-5(8)4-7/h5,7-8H,3-4H2,1-2H3

InChIKey

QCMHUGYTOGXZIW-UHFFFAOYSA-N

Compound name

3-(dimethylamino)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 4750
Patents: 119.09463 Da
Monoisotopic Mass: -1.0
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]+	120.101906	126.1
[M+Na]+	142.083848	131.9
[M-H]-	118.087354	125.2
[M+NH4]+	137.128453	147.6
[M+K]+	158.057788	132.9
[M+H-H2O]+	102.091890	121.5
[M+HCOO]-	164.092831	148.2
[M+CH3COO]-	178.108481	172.0
[M+Na-2H]-	140.069296	130.7
[M]+	119.09408142	125.8
[M]-	119.09517858	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe