CID 77801

N-benzylethylenediamine

Structural Information

Molecular Formula

C₉H₁₄N₂

SMILES

C1=CC=C(C=C1)CNCCN

InChI

InChI=1S/C9H14N2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2

InChIKey

ACYBVNYNIZTUIL-UHFFFAOYSA-N

Compound name

N'-benzylethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 2957
Patents: 150.11569 Da
Monoisotopic Mass: 0.5
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]+	151.122966	131.6
[M+Na]+	173.104908	137.3
[M-H]-	149.108414	134.4
[M+NH4]+	168.149513	151.9
[M+K]+	189.078848	134.9
[M+H-H2O]+	133.112950	125.3
[M+HCOO]-	195.113891	157.6
[M+CH3COO]-	209.129541	180.4
[M+Na-2H]-	171.090356	139.4
[M]+	150.11514142	129.0
[M]-	150.11623858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe