CID 19009189

4414-72-6

Structural Information

Molecular Formula

C₉H₇N₃

SMILES

C1=CC2=C(N=C1)N(C=C2)CC#N

InChI

InChI=1S/C9H7N3/c10-4-7-12-6-3-8-2-1-5-11-9(8)12/h1-3,5-6H,7H2

InChIKey

QFRSJEMJAHKICE-UHFFFAOYSA-N

Compound name

2-pyrrolo[2,3-b]pyridin-1-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 157.064 Da
Monoisotopic Mass: 1.2
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]+	158.07128	134.4
[M+Na]+	180.05322	148.1
[M+NH4]+	175.09782	139.9
[M+K]+	196.02716	139.3
[M-H]-	156.05672	128.8
[M+Na-2H]-	178.03867	139.3
[M]+	157.06345	134.0
[M]-	157.06455	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe