CID 28420019

2287272-94-8

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

C=CCNCC1=CC=C(C=C1)C#N

InChI

InChI=1S/C11H12N2/c1-2-7-13-9-11-5-3-10(8-12)4-6-11/h2-6,13H,1,7,9H2

InChIKey

KGQGLITWGHURCA-UHFFFAOYSA-N

Compound name

4-[(prop-2-enylamino)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.10005 Da
Monoisotopic Mass: 1.7
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]+	173.10733	141.9
[M+Na]+	195.08927	153.6
[M+NH4]+	190.13387	147.0
[M+K]+	211.06321	142.9
[M-H]-	171.09277	137.5
[M+Na-2H]-	193.07472	146.3
[M]+	172.09950	141.4
[M]-	172.10060	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.