CID 12247800

13480-37-0

Structural Information

Molecular Formula

C₁₃H₁₃N

SMILES

CC1=C(C=C(C=C1)N)C2=CC=CC=C2

InChI

InChI=1S/C13H13N/c1-10-7-8-12(14)9-13(10)11-5-3-2-4-6-11/h2-9H,14H2,1H3

InChIKey

COYWNBKOPFAEDG-UHFFFAOYSA-N

Compound name

4-methyl-3-phenylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 183.1048 Da
Monoisotopic Mass: 3.2
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]+	184.112076	139.1
[M+Na]+	206.094018	147.3
[M-H]-	182.097524	145.8
[M+NH4]+	201.138623	158.7
[M+K]+	222.067958	143.2
[M+H-H2O]+	166.102060	132.3
[M+HCOO]-	228.103001	164.3
[M+CH3COO]-	242.118651	185.4
[M+Na-2H]-	204.079466	145.7
[M]+	183.10425142	136.9
[M]-	183.10534858	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe