CID 96527

43036-06-2

Structural Information

Molecular Formula

C₇H₈N₂

SMILES

C1=CN(C=C1)CCC#N

InChI

InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2

InChIKey

IYOLJLGYJMJLSU-UHFFFAOYSA-N

Compound name

3-pyrrol-1-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 287
Patents: 120.06875 Da
Monoisotopic Mass: 0.3
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]+	121.076026	122.6
[M+Na]+	143.057968	132.7
[M-H]-	119.061474	124.3
[M+NH4]+	138.102573	143.0
[M+K]+	159.031908	130.4
[M+H-H2O]+	103.066010	109.5
[M+HCOO]-	165.066951	143.4
[M+CH3COO]-	179.082601	182.9
[M+Na-2H]-	141.043416	129.2
[M]+	120.06820142	117.9
[M]-	120.06929858	117.9

Literature stripe

literature stripe

Patent stripe

patents stripe