CID 12096221

267876-26-6

Structural Information

Molecular Formula

C₈H₉N₃

SMILES

C1=CC2=C(C=CN2)N=C1CN

InChI

InChI=1S/C8H9N3/c9-5-6-1-2-7-8(11-6)3-4-10-7/h1-4,10H,5,9H2

InChIKey

FTMDDRRFHNBYFI-UHFFFAOYSA-N

Compound name

1H-pyrrolo[3,2-b]pyridin-5-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 147.07965 Da
Monoisotopic Mass: 0.0
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]+	148.086926	127.1
[M+Na]+	170.068868	137.2
[M-H]-	146.072374	127.9
[M+NH4]+	165.113473	147.7
[M+K]+	186.042808	133.1
[M+H-H2O]+	130.076910	120.4
[M+HCOO]-	192.077851	150.5
[M+CH3COO]-	206.093501	140.9
[M+Na-2H]-	168.054316	135.8
[M]+	147.07910142	125.6
[M]-	147.08019858	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe