CID 13178307

87471-87-2

Structural Information

Molecular Formula

C₁₀H₁₁N₃

SMILES

C1=CC=C(C=C1)NCC2=CN=CN2

InChI

InChI=1S/C10H11N3/c1-2-4-9(5-3-1)12-7-10-6-11-8-13-10/h1-6,8,12H,7H2,(H,11,13)

InChIKey

AUZUSOIPPYQZQA-UHFFFAOYSA-N

Compound name

N-(1H-imidazol-5-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 173.09529 Da
Monoisotopic Mass: 1.6
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]+	174.102566	135.0
[M+Na]+	196.084508	142.0
[M-H]-	172.088014	137.6
[M+NH4]+	191.129113	153.0
[M+K]+	212.058448	138.0
[M+H-H2O]+	156.092550	126.7
[M+HCOO]-	218.093491	158.5
[M+CH3COO]-	232.109141	147.5
[M+Na-2H]-	194.069956	142.8
[M]+	173.09474142	131.9
[M]-	173.09583858	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe