CID 24180721

B1xyz89tua

Structural Information

Molecular Formula

C₁₃H₁₁N₃

SMILES

C1=CC=C(C=C1)NC2=CNC3=C2C=CC=N3

InChI

InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)

InChIKey

CQFGXDQUQWRXLE-UHFFFAOYSA-N

Compound name

N-phenyl-1H-pyrrolo[2,3-b]pyridin-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 25
Patents: 209.09529 Da
Monoisotopic Mass: 2.9
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]+	210.102566	142.2
[M+Na]+	232.084508	151.5
[M-H]-	208.088014	146.5
[M+NH4]+	227.129113	160.1
[M+K]+	248.058448	145.6
[M+H-H2O]+	192.092550	134.0
[M+HCOO]-	254.093491	166.0
[M+CH3COO]-	268.109141	155.1
[M+Na-2H]-	230.069956	151.8
[M]+	209.09474142	141.0
[M]-	209.09583858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe