CID 2793828

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

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

C1=CC=C(C=C1)CNCC(CO)O

InChI

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

InChIKey

CGBQPTYOFPMKAL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 181.11028 Da
Monoisotopic Mass: 0.0
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]+	182.11756	140.4
[M+Na]+	204.09950	150.5
[M+NH4]+	199.14410	148.0
[M+K]+	220.07344	145.0
[M-H]-	180.10300	141.8
[M+Na-2H]-	202.08495	146.1
[M]+	181.10973	142.0
[M]-	181.11083	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe