CID 28005

Benzenemethanamine, n-2,3-butadienyl-n-methyl-, hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅N

SMILES

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

InChI

InChI=1S/C12H15N/c1-3-4-10-13(2)11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2H3

InChIKey

PQOJGRQWTLRKFM-UHFFFAOYSA-N

Compound name

N-benzyl-N-methylbuta-2,3-dien-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 173.12045 Da
Monoisotopic Mass: 2.0
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]+	174.127726	139.3
[M+Na]+	196.109668	145.4
[M-H]-	172.113174	143.8
[M+NH4]+	191.154273	159.9
[M+K]+	212.083608	142.9
[M+H-H2O]+	156.117710	132.8
[M+HCOO]-	218.118651	164.8
[M+CH3COO]-	232.134301	186.4
[M+Na-2H]-	194.095116	145.5
[M]+	173.11990142	139.3
[M]-	173.12099858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe