CID 72214771

1346808-69-2

Structural Information

Molecular Formula

C₈H₇N₃

SMILES

C1C2=C(CN1)N=CC(=C2)C#N

InChI

InChI=1S/C8H7N3/c9-2-6-1-7-4-10-5-8(7)11-3-6/h1,3,10H,4-5H2

InChIKey

KLKLMLVWYAYVHS-UHFFFAOYSA-N

Compound name

6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 145.064 Da
Monoisotopic Mass: -0.5
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]+	146.07128	133.5
[M+Na]+	168.05322	145.2
[M+NH4]+	163.09782	138.7
[M+K]+	184.02716	137.2
[M-H]-	144.05672	127.1
[M+Na-2H]-	166.03867	136.5
[M]+	145.06345	132.4
[M]-	145.06455	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe