CID 308869

3-benzylaniline

Structural Information

Molecular Formula

C₁₃H₁₃N

SMILES

C1=CC=C(C=C1)CC2=CC(=CC=C2)N

InChI

InChI=1S/C13H13N/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9,14H2

InChIKey

GZYMMTQDXHJALZ-UHFFFAOYSA-N

Compound name

3-benzylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 572
Patents: 183.1048 Da
Monoisotopic Mass: 3.0
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]+	184.11208	140.5
[M+Na]+	206.09402	155.6
[M+NH4]+	201.13862	150.8
[M+K]+	222.06796	146.8
[M-H]-	182.09752	146.9
[M+Na-2H]-	204.07947	151.6
[M]+	183.10425	144.6
[M]-	183.10535	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe