CID 14698017

130209-88-0

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1=CC=C(C(=C1)C2=CN=CN2)N

InChI

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

InChIKey

PMRSJVPLBREJKW-UHFFFAOYSA-N

Compound name

2-(1H-imidazol-5-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
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]+	160.08693	131.3
[M+Na]+	182.06887	139.8
[M-H]-	158.07237	134.1
[M+NH4]+	177.11347	150.0
[M+K]+	198.04281	135.7
[M+H-H2O]+	142.07691	123.6
[M+HCOO]-	204.07785	154.5
[M+CH3COO]-	218.09350	144.5
[M+Na-2H]-	180.05432	137.9
[M]+	159.07910	127.3
[M]-	159.08020	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe