CID 637838

42885-14-3

Structural Information

Molecular Formula

C₇H₆N₂

SMILES

CC1=CC(=CN=C1)C#N

InChI

InChI=1S/C7H6N2/c1-6-2-7(3-8)5-9-4-6/h2,4-5H,1H3

InChIKey

VDWQWOXVBXURMT-UHFFFAOYSA-N

Compound name

5-methylpyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 845
Patents: 118.0531 Da
Monoisotopic Mass: 0.9
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]+	119.06038	120.9
[M+Na]+	141.04232	131.8
[M-H]-	117.04582	123.1
[M+NH4]+	136.08692	140.1
[M+K]+	157.01626	129.5
[M+H-H2O]+	101.05036	108.3
[M+HCOO]-	163.05130	141.1
[M+CH3COO]-	177.06695	183.7
[M+Na-2H]-	139.02777	129.1
[M]+	118.05255	115.8
[M]-	118.05365	115.8

Literature stripe

literature stripe

Patent stripe

patents stripe