CID 6481821

120107-85-9

Structural Information

Molecular Formula

C₁₀H₁₁N₃

SMILES

C1=CC(=CC(=C1)N)CN2C=CN=C2

InChI

InChI=1S/C10H11N3/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7,11H2

InChIKey

HOZXQBSHRUITCX-UHFFFAOYSA-N

Compound name

3-(imidazol-1-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 98
Patents: 173.09529 Da
Monoisotopic Mass: 0.9
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]+	174.10257	135.4
[M+Na]+	196.08451	143.9
[M-H]-	172.08801	139.4
[M+NH4]+	191.12911	154.3
[M+K]+	212.05845	140.4
[M+H-H2O]+	156.09255	127.2
[M+HCOO]-	218.09349	159.8
[M+CH3COO]-	232.10914	148.8
[M+Na-2H]-	194.06996	141.9
[M]+	173.09474	133.7
[M]-	173.09584	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe