CID 14967214

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

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

C1=CC=C(C=C1)CNC(CO)CO

InChI

InChI=1S/C10H15NO2/c12-7-10(8-13)11-6-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2

InChIKey

VTZUQTNKNVREQW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 39
Patents: 181.11028 Da
Monoisotopic Mass: 0.2
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]+	182.117556	140.2
[M+Na]+	204.099498	145.1
[M-H]-	180.103004	140.7
[M+NH4]+	199.144103	158.2
[M+K]+	220.073438	142.5
[M+H-H2O]+	164.107540	134.2
[M+HCOO]-	226.108481	161.9
[M+CH3COO]-	240.124131	178.9
[M+Na-2H]-	202.084946	145.9
[M]+	181.10973142	138.1
[M]-	181.11082858	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe