CID 83811

13910-48-0

Structural Information

Molecular Formula

C₁₀H₁₆N₂

SMILES

C1=CC=C(C=C1)CNCCCN

InChI

InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2

InChIKey

RFLHDXQRFPJPRR-UHFFFAOYSA-N

Compound name

N'-benzylpropane-1,3-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 374
Patents: 164.13135 Da
Monoisotopic Mass: 0.7
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]+	165.13863	136.1
[M+Na]+	187.12057	141.4
[M-H]-	163.12407	138.8
[M+NH4]+	182.16517	155.9
[M+K]+	203.09451	138.8
[M+H-H2O]+	147.12861	129.6
[M+HCOO]-	209.12955	161.8
[M+CH3COO]-	223.14520	183.5
[M+Na-2H]-	185.10602	143.4
[M]+	164.13080	133.9
[M]-	164.13190	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe