CID 23138077

1h-pyrrole-3-acetonitrile

Structural Information

Molecular Formula

C₆H₆N₂

SMILES

C1=CNC=C1CC#N

InChI

InChI=1S/C6H6N2/c7-3-1-6-2-4-8-5-6/h2,4-5,8H,1H2

InChIKey

OMLJCGFPGZAJQB-UHFFFAOYSA-N

Compound name

2-(1H-pyrrol-3-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 106.0531 Da
Monoisotopic Mass: 0.4
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]+	107.06038	122.3
[M+Na]+	129.04232	133.3
[M+NH4]+	124.08692	127.5
[M+K]+	145.01626	125.8
[M-H]-	105.04582	116.0
[M+Na-2H]-	127.02777	126.1
[M]+	106.05255	121.1
[M]-	106.05365	121.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe