CID 910176

4-(1h-imidazol-4-yl)aniline

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1=CC(=CC=C1C2=CN=CN2)N

InChI

InChI=1S/C9H9N3/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)

InChIKey

CENKJXADYBDCLM-UHFFFAOYSA-N

Compound name

4-(1H-imidazol-5-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 209
Patents: 159.07965 Da
Monoisotopic Mass: 1.0
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]+	160.086926	131.3
[M+Na]+	182.068868	139.8
[M-H]-	158.072374	134.1
[M+NH4]+	177.113473	150.0
[M+K]+	198.042808	135.7
[M+H-H2O]+	142.076910	123.6
[M+HCOO]-	204.077851	154.5
[M+CH3COO]-	218.093501	144.5
[M+Na-2H]-	180.054316	137.9
[M]+	159.07910142	127.3
[M]-	159.08019858	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe