CID 457595

3-((methylamino)methyl)benzonitrile

Structural Information

Molecular Formula

C₉H₁₀N₂

SMILES

CNCC1=CC(=CC=C1)C#N

InChI

InChI=1S/C9H10N2/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5,11H,7H2,1H3

InChIKey

KBRCDVSFCMVQSN-UHFFFAOYSA-N

Compound name

3-(methylaminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 135
Patents: 146.0844 Da
Monoisotopic Mass: 1.1
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]+	147.091676	131.8
[M+Na]+	169.073618	141.4
[M-H]-	145.077124	135.2
[M+NH4]+	164.118223	151.0
[M+K]+	185.047558	138.4
[M+H-H2O]+	129.081660	119.7
[M+HCOO]-	191.082601	153.6
[M+CH3COO]-	205.098251	191.1
[M+Na-2H]-	167.059066	139.0
[M]+	146.08385142	126.3
[M]-	146.08494858	126.3

Literature stripe

literature stripe

Patent stripe

patents stripe