CID 22013745

262357-39-1

Structural Information

Molecular Formula

C₁₂H₁₆N₄

SMILES

C1=CC=C(C(=C1)N)NCCCN2C=CN=C2

InChI

InChI=1S/C12H16N4/c13-11-4-1-2-5-12(11)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10,15H,3,6,8,13H2

InChIKey

KJCGISCAQCJRLA-UHFFFAOYSA-N

Compound name

2-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 216.1375 Da
Monoisotopic Mass: 1.3
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]+	217.144776	147.1
[M+Na]+	239.126718	153.8
[M-H]-	215.130224	150.7
[M+NH4]+	234.171323	163.8
[M+K]+	255.100658	149.8
[M+H-H2O]+	199.134760	138.0
[M+HCOO]-	261.135701	171.9
[M+CH3COO]-	275.151351	191.6
[M+Na-2H]-	237.112166	153.2
[M]+	216.13695142	145.4
[M]-	216.13804858	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe