CID 38292

1-benzyldiethylenetriamine

Structural Information

Molecular Formula

C₁₁H₁₉N₃

SMILES

C1=CC=C(C=C1)CNCCNCCN

InChI

InChI=1S/C11H19N3/c12-6-7-13-8-9-14-10-11-4-2-1-3-5-11/h1-5,13-14H,6-10,12H2

InChIKey

IZBVZYNGZBUGAZ-UHFFFAOYSA-N

Compound name

N'-[2-(benzylamino)ethyl]ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 193.1579 Da
Monoisotopic Mass: 0.1
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]+	194.165176	143.1
[M+Na]+	216.147118	147.1
[M-H]-	192.150624	145.5
[M+NH4]+	211.191723	161.3
[M+K]+	232.121058	144.2
[M+H-H2O]+	176.155160	135.8
[M+HCOO]-	238.156101	169.5
[M+CH3COO]-	252.171751	191.6
[M+Na-2H]-	214.132566	150.3
[M]+	193.15735142	140.5
[M]-	193.15844858	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe