CID 14316768

3-(benzyloxy)propane-1,2-diamine

Structural Information

Molecular Formula

C₁₀H₁₆N₂O

SMILES

C1=CC=C(C=C1)COCC(CN)N

InChI

InChI=1S/C10H16N2O/c11-6-10(12)8-13-7-9-4-2-1-3-5-9/h1-5,10H,6-8,11-12H2

InChIKey

DXIGRVGFGIFMHV-UHFFFAOYSA-N

Compound name

3-phenylmethoxypropane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 180.12627 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]+	181.133546	140.7
[M+Na]+	203.115488	145.6
[M-H]-	179.118994	142.8
[M+NH4]+	198.160093	159.3
[M+K]+	219.089428	143.6
[M+H-H2O]+	163.123530	133.9
[M+HCOO]-	225.124471	164.9
[M+CH3COO]-	239.140121	185.7
[M+Na-2H]-	201.100936	145.5
[M]+	180.12572142	138.1
[M]-	180.12681858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe