CID 478545

N-(alpha-allylbenzyl)aniline

Structural Information

Molecular Formula

C₁₆H₁₇N

SMILES

C=CCC(C1=CC=CC=C1)NC2=CC=CC=C2

InChI

InChI=1S/C16H17N/c1-2-9-16(14-10-5-3-6-11-14)17-15-12-7-4-8-13-15/h2-8,10-13,16-17H,1,9H2

InChIKey

ANACTCJTOPAQMB-UHFFFAOYSA-N

Compound name

N-(1-phenylbut-3-enyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 223.1361 Da
Monoisotopic Mass: 4.5
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]+	224.14338	154.0
[M+Na]+	246.12532	168.0
[M+NH4]+	241.16992	163.4
[M+K]+	262.09926	158.8
[M-H]-	222.12882	159.9
[M+Na-2H]-	244.11077	164.4
[M]+	223.13555	157.7
[M]-	223.13665	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe