CID 78448

3-(benzylamino)propanol

Structural Information

Molecular Formula

C₁₀H₁₅NO

SMILES

C1=CC=C(C=C1)CNCCCO

InChI

InChI=1S/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2

InChIKey

ZQJXSIOFSZYGMH-UHFFFAOYSA-N

Compound name

3-(benzylamino)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 426
Patents: 165.11537 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]+	166.12265	136.0
[M+Na]+	188.10459	141.7
[M-H]-	164.10809	137.8
[M+NH4]+	183.14919	155.6
[M+K]+	204.07853	139.0
[M+H-H2O]+	148.11263	130.0
[M+HCOO]-	210.11357	160.0
[M+CH3COO]-	224.12922	178.6
[M+Na-2H]-	186.09004	143.5
[M]+	165.11482	135.1
[M]-	165.11592	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe