CID 564206

1h-pyrrole-3-carbonitrile

Structural Information

Molecular Formula

C₅H₄N₂

SMILES

C1=CNC=C1C#N

InChI

InChI=1S/C5H4N2/c6-3-5-1-2-7-4-5/h1-2,4,7H

InChIKey

PCYWMDGJYQAMCR-UHFFFAOYSA-N

Compound name

1H-pyrrole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2331
Patents: 92.037445 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]+	93.044721	116.2
[M+Na]+	115.02666	126.7
[M-H]-	91.030169	117.0
[M+NH4]+	110.07127	137.0
[M+K]+	131.00060	124.1
[M+H-H2O]+	75.034705	103.8
[M+HCOO]-	137.03565	136.3
[M+CH3COO]-	151.05130	175.0
[M+Na-2H]-	113.01211	123.3
[M]+	92.036896	109.1
[M]-	92.037994	109.1

Literature stripe

literature stripe

Patent stripe

patents stripe