CID 39338

Benzyl(furan-2-ylmethyl)amine

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

C1=CC=C(C=C1)CNCC2=CC=CO2

InChI

InChI=1S/C12H13NO/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-8,13H,9-10H2

InChIKey

WDTGNYDDCJERKR-UHFFFAOYSA-N

Compound name

N-(furan-2-ylmethyl)-1-phenylmethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 58
Patents: 187.09972 Da
Monoisotopic Mass: 1.9
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]+	188.106996	139.4
[M+Na]+	210.088938	146.0
[M-H]-	186.092444	146.6
[M+NH4]+	205.133543	158.9
[M+K]+	226.062878	144.2
[M+H-H2O]+	170.096980	132.6
[M+HCOO]-	232.097921	165.6
[M+CH3COO]-	246.113571	182.8
[M+Na-2H]-	208.074386	147.3
[M]+	187.09917142	139.9
[M]-	187.10026858	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe