CID 90501

24437-41-0

Structural Information

Molecular Formula

C₇H₈N₂

SMILES

CN1C=CC=C1CC#N

InChI

InChI=1S/C7H8N2/c1-9-6-2-3-7(9)4-5-8/h2-3,6H,4H2,1H3

InChIKey

ROSYAUHHRKAPHX-UHFFFAOYSA-N

Compound name

2-(1-methylpyrrol-2-yl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 158
Patents: 120.06875 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]+	121.076026	122.2
[M+Na]+	143.057968	133.0
[M-H]-	119.061474	124.3
[M+NH4]+	138.102573	142.9
[M+K]+	159.031908	130.8
[M+H-H2O]+	103.066010	109.4
[M+HCOO]-	165.066951	143.0
[M+CH3COO]-	179.082601	183.8
[M+Na-2H]-	141.043416	128.2
[M]+	120.06820142	117.8
[M]-	120.06929858	117.8

Literature stripe

literature stripe

Patent stripe

patents stripe